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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    2801
    2BW
    CHEMBL40157
    ZINC000029330911    		 1 C8 H20 N O4 P InChI=1S/C8H20NO4P/c1-3-1
    2-8(13-4-2)14(10,11)7-5-6
    -9/h8H,3-7,9H2,1-2H3,(H,1
    0,11);
    QIIVUOWTHWIXFO-UHFFFAOYSA-N    		 CCOC(OCC)P(=O)(CCCN)O; O=P(O)(CCCN)C(OCC
    )OCC; CCOC(OCC)[P](O)(=O)CCCN    		 (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid;
    CGP 35348
    2802
    2BX
    CHEMBL1895916
    ZINC000000006164    		 1 C8 H15 N O3 InChI=1S/C8H15NO3/c1-8(2)
    5-12-6(4-9-8)3-7(10)11/h6
    ,9H,3-5H2,1-2H3,(H,10,11)
    /t6-/m0/s1;
    SEYCKMQSPUVYEF-LURJTMIESA-N    		 CC1(C)CO[CH](CN1)CC(O)=O; CC1(C)CO[C@H](
    CN1)CC(O)=O; CC1(CO[C@H](CN1)CC(=O)O)C;
    CC1(COC(CN1)CC(=O)O)C; O=C(O)CC1OCC(NC1)
    (C)C    		 [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid;
    SCH50911
    2803
    2BY
    CHEMBL1435984
    ZINC000025725607    		 1 C9 H13 Cl N O3 P InChI=1S/C9H13ClNO3P/c10-
    9-3-1-7(2-4-9)8(5-11)6-15
    (12,13)14/h1-4,8H,5-6,11H
    2,(H2,12,13,14)/t8-/m1/s1;
    VSGNGLJPOGUDON-MRVPVSSYSA-N    		 c1cc(ccc1[C@H](CN)CP(=O)(O)O)Cl; Clc1ccc
    (cc1)C(CP(=O)(O)O)CN; c1cc(ccc1C(CN)CP(=
    O)(O)O)Cl; NC[C@H](C[P](O)(O)=O)c1ccc(Cl
    )cc1; NC[CH](C[P](O)(O)=O)c1ccc(Cl)cc1    		 phaclofen;
    [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
    2804
    2BZ
    ZINC000058632535    		 1 C17 H10 Cl N5 O2 InChI=1S/C17H10ClN5O2/c1-
    9-15-17(22-21-9)19-14-7-6
    -10(23(24)25)8-12(14)16(2
    0-15)11-4-2-3-5-13(11)18/
    h2-8H,1H3;
    NKUOWCWVEBHJCR-UHFFFAOYSA-N    		 Cc1c-2nc(c3cc(ccc3nc2nn1)[N+](=O)[O-])c4
    ccccc4Cl; Cc1nnc2nc3ccc(cc3c(nc12)c4cccc
    c4Cl)[N+]([O-])=O    		 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine
    2805
    2C0
    CHEMBL301742
    DB08891
    ZINC000000000061    		 3 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c11-
    9-3-1-7(2-4-9)8(6-12)5-10
    (13)14/h1-4,8H,5-6,12H2,(
    H,13,14)/t8-/m0/s1;
    KPYSYYIEGFHWSV-QMMMGPOBSA-N    		 Clc1ccc(cc1)C(CN)CC(=O)O; NC[CH](CC(O)=O
    )c1ccc(Cl)cc1; c1cc(ccc1C(CC(=O)O)CN)Cl;
    c1cc(ccc1[C@@H](CC(=O)O)CN)Cl; NC[C@H](
    CC(O)=O)c1ccc(Cl)cc1    		 baclofen;
    (3R)-4-amino-3-(4-chlorophenyl)butanoic acid
    2806
    2C1
    CHEMBL1778447
    ZINC000071410826    		 8 C16 H20 Br N5 O5 S2 InChI=1S/C16H20BrN5O5S2/c
    1-9-6-14(28-11(9)4-5-27-3
    )29(25,26)22-16(24)21-13-
    8-10(17)7-12(19-13)20-15(
    23)18-2/h6-8H,4-5H2,1-3H3
    ,(H4,18,19,20,21,22,23,24
    );
    OKYOPMCSUZGIPB-UHFFFAOYSA-N    		 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2
    )NC(=O)NC)Br; CNC(=O)Nc1cc(Br)cc(NC(=O)N
    [S](=O)(=O)c2sc(CCOC)c(C)c2)n1; O=S(=O)(
    c1sc(c(c1)C)CCOC)NC(=O)Nc2nc(NC(=O)NC)cc
    (Br)c2    		 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    2807
    2C2
    DB06952    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-9(12
    )10(13)6-5-7-3-1-2-4-8(7)
    14-10/h1-6,13H,(H,11,12)/
    t10-/m0/s1;
    LGYIZQLNYONEFJ-JTQLQIEISA-N    		 c1ccc2c(c1)C=C[C@](O2)(C(=O)O)O; OC(=O)[
    C@@]1(O)Oc2ccccc2C=C1; c1ccc2c(c1)C=CC(O
    2)(C(=O)O)O; OC(=O)[C]1(O)Oc2ccccc2C=C1;
    O=C(O)C2(O)Oc1ccccc1C=C2    		 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID
    2808
    2C3
    ZINC000098208127    		 4 C25 H22 Cl2 N6 O4 InChI=1S/C25H22Cl2N6O4/c1
    -37-25-29-12-15-10-17(24(
    36)32-21(15)33-25)23(35)3
    1-20-11-14(5-6-18(20)27)2
    2(34)30-19(7-8-28)13-3-2-
    4-16(26)9-13/h2-6,9-12,19
    H,7-8,28H2,1H3,(H,30,34)(
    H,31,35)(H,29,32,33,36)/t
    19-/m1/s1;
    KUFCYNGJQRKYSQ-LJQANCHMSA-N    		 COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3
    Cl)C(=O)N[C@H](CCN)c4cccc(c4)Cl; COc1ncc
    2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c
    4cccc(Cl)c4)C(=O)Nc2n1; Clc1cccc(c1)C(NC
    (=O)c2cc(c(Cl)cc2)NC(=O)C4=Cc3c(nc(nc3)O
    C)NC4=O)CCN; COc1ncc2C=C(C(=O)Nc3cc(ccc3
    Cl)C(=O)N[CH](CCN)c4cccc(Cl)c4)C(=O)Nc2n
    1; COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(c
    cc3Cl)C(=O)NC(CCN)c4cccc(c4)Cl    		 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
    2809
    2C4
    CHEMBL3094442
    ZINC000095921342    		 4 C17 H13 Cl N4 O5 InChI=1S/C17H13ClN4O5/c1-
    26-16(25)8-3-4-11(18)12(6
    -8)20-14(23)10-5-9-7-19-1
    7(27-2)22-13(9)21-15(10)2
    4/h3-7H,1-2H3,(H,20,23)(H
    ,19,21,22,24);
    SIVLENRHVVVPKJ-UHFFFAOYSA-N    		 COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3
    NC2=O)c1; O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=
    Cc2c(nc(nc2)OC)NC3=O; COc1ncc2c(n1)NC(=O
    )C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC    		 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
    2810
    2C5
    DB06953
    ZINC000013489607    		 1 C25 H17 Cl2 N5 O InChI=1S/C25H17Cl2N5O/c1-
    32-15-30-13-23(32)24(17-7
    -5-16(11-28)6-8-17)33-14-
    22-21(10-19(12-29)25(27)3
    1-22)18-3-2-4-20(26)9-18/
    h2-10,13,15,24H,14H2,1H3/
    t24-/m1/s1;
    JVWHVGIRXILXMU-XMMPIXPASA-N    		 Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3
    C)c4ccc(C#N)cc4; Cn1cncc1[C@H](OCc2nc(Cl
    )c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N; Cn
    1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3
    )Cl)C#N)c4cccc(c4)Cl; Cn1cncc1[CH](OCc2n
    c(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
    ; Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)
    Cl)C#N)c4cccc(c4)Cl    		 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
    2811
    2C6
    CHEMBL3110117    		 2 C25 H25 N5 O3 S InChI=1S/C25H25N5O3S/c31-
    21(14-15-34-25-27-20-9-5-
    4-8-19(20)22(32)28-25)26-
    18-12-10-17(11-13-18)24-3
    0-29-23(33-24)16-6-2-1-3-
    7-16/h1-9,17-18H,10-15H2,
    (H,26,31)(H,27,28,32)/t17
    -,18-;
    IOMJPRIMVDNEHH-IYARVYRRSA-N    		 O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@H]3CC[C@@
    H](CC3)c4oc(nn4)c5ccccc5; O=C4c5ccccc5N=
    C(SCCC(=O)NC3CCC(c1nnc(o1)c2ccccc2)CC3)N
    4; c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CC
    SC4=Nc5ccccc5C(=O)N4; O=C(CCSC1=Nc2ccccc
    2C(=O)N1)N[CH]3CC[CH](CC3)c4oc(nn4)c5ccc
    cc5    		 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
    2812
    2C7
    CHEMBL476937
    DB06954
    ZINC000039123364    		 1 C16 H21 N O5 S2 InChI=1S/C16H21NO5S2/c17-
    24(20,21)22-14-8-7-13-10-
    15(23(18,19)16(13)11-14)9
    -12-5-3-1-2-4-6-12/h7-8,1
    0-12H,1-6,9H2,(H2,17,20,2
    1);
    BIASYWBGUYOWJR-UHFFFAOYSA-N    		 c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3
    CCCCCC3; N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCC
    C3)[S](=O)(=O)c2c1; O=S(=O)(Oc1ccc2c(c1)
    S(=O)(=O)C(=C2)CC3CCCCCC3)N    		 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
    2813
    2C8
    CHEMBL3110107
    ZINC000095920848    		 4 C25 H19 N5 O3 InChI=1S/C25H19N5O3/c31-2
    2(15-14-21-27-20-9-5-4-8-
    19(20)23(32)28-21)26-18-1
    2-10-17(11-13-18)25-30-29
    -24(33-25)16-6-2-1-3-7-16
    /h1-13H,14-15H2,(H,26,31)
    (H,27,28,32);
    ZNLWDFKEMBITLP-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=
    Nc5ccccc5C(=O)N4; O=C(CCC1=Nc2ccccc2C(=O
    )N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5; O=C1c5
    ccccc5N=C(N1)CCC(=O)Nc4ccc(c2nnc(o2)c3cc
    ccc3)cc4    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
    2814
    2C9
    CHEMBL3183504
    ZINC000000153100    		 1 C7 H10 N2 InChI=1S/C7H10N2/c1-5-3-2
    -4-6(8)7(5)9/h2-4H,8-9H2,
    1H3;
    AXNUJYHFQHQZBE-UHFFFAOYSA-N    		 Nc1c(cccc1N)C; Cc1cccc(N)c1N; Cc1cccc(c1
    N)N    		 3-methylbenzene-1,2-diamine
    2815
    2CA
    CHEMBL286364
    DB03642
    ZINC000003934226    		 2 C26 H30 N4 O6 S InChI=1S/C26H30N4O6S/c1-1
    7(2)14-20(29-26(33)23-15-
    18-8-3-4-10-22(18)36-23)2
    5(32)28-19-9-7-13-30(16-2
    1(19)31)37(34,35)24-11-5-
    6-12-27-24/h3-6,8,10-12,1
    5,17,19-20H,7,9,13-14,16H
    2,1-2H3,(H,28,32)(H,29,33
    )/t19-,20-/m0/s1;
    VBPPNJCVXGAZDD-PMACEKPBSA-N    		 O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O
    )c3oc2ccccc2c3)CC(C)C)CCC4; CC(C)C[C@H](
    NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3
    =O)[S](=O)(=O)c4ccccn4; CC(C)CC(C(=O)NC1
    CCCN(CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4
    ccccc4o3; CC(C)C[C@@H](C(=O)N[C@H]1CCC[N
    @](CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4cc
    ccc4o3; CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C
    (=O)N[CH]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4    		 BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
    2816
    2CB
    CHEMBL1951277
    ZINC000073199470    		 1 C18 H29 N7 O2 S InChI=1S/C18H29N7O2S/c1-1
    4-18(15(2)24(4)21-14)22-2
    8(26,27)16-5-6-17(20-13-1
    6)19-7-8-25-11-9-23(3)10-
    12-25/h5-6,13,22H,7-12H2,
    1-4H3,(H,19,20);
    RLKMGPCSKXTKNK-UHFFFAOYSA-N    		 O=S(=O)(Nc1c(n(nc1C)C)C)c2ccc(nc2)NCCN3C
    CN(C)CC3; Cc1c(c(n(n1)C)C)NS(=O)(=O)c2cc
    c(nc2)NCCN3CCN(CC3)C; CN1CCN(CCNc2ccc(cn
    2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1    		 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE
    2817
    2CC
    DB06955    		 1 C22 H13 Cl2 N3 O4 InChI=1S/C22H13Cl2N3O4/c2
    3-13-5-1-3-9-11(7-25-17(9
    )13)15-16(20(22(30)31)27-
    19(15)21(28)29)12-8-26-18
    -10(12)4-2-6-14(18)24/h1-
    8,25-27H,(H,28,29)(H,30,3
    1);
    OAMCCJASDLMTOO-UHFFFAOYSA-N    		 c1cc2c(c[nH]c2c(c1)Cl)c3c(c([nH]c3C(=O)O
    )C(=O)O)c4c[nH]c5c4cccc5Cl; Clc1cccc2c1n
    cc2c5c(C(=O)O)nc(C(=O)O)c5c4c3cccc(Cl)c3
    nc4; OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(C
    l)cccc23)c1c4c[nH]c5c(Cl)cccc45    		 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid;
    11,11'-Dichlorochromopyrrolic Acid
    2818
    2CD
    CHEMBL1951296
    ZINC000073293921    		 1 C23 H28 Cl2 N4 O2 S InChI=1S/C23H28Cl2N4O2S/c
    1-6-29(7-2)14-17-9-8-10-1
    8(11-17)19-12-20(24)23(21
    (25)13-19)32(30,31)27-22-
    15(3)26-28(5)16(22)4/h8-1
    3,27H,6-7,14H2,1-5H3;
    AGAPYTXFHCVDOQ-UHFFFAOYSA-N    		 CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](
    =O)(=O)Nc3c(C)nn(C)c3C; Clc2cc(c1cccc(c1
    )CN(CC)CC)cc(Cl)c2S(=O)(=O)Nc3c(n(nc3C)C
    )C; CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=
    O)(=O)Nc3c(nn(c3C)C)C)Cl    		 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
    2819
    2CE
    ZINC000016051843    		 1 C24 H31 Cl N6 O5 S InChI=1S/C24H31ClN6O5S/c2
    5-17-3-7-19(8-4-17)37-15-
    22(33)31-20(13-16-1-5-18(
    6-2-16)30-24(27)28)23(34)
    29-9-10-35-11-12-36-14-21
    (26)32/h1-8,20H,9-15H2,(H
    2,26,32)(H,29,34)(H,31,33
    )(H4,27,28,30)/t20-/m0/s1;
    SUVIJSGBAJVXMV-FQEVSTJZSA-N    		 [H]N=C(N)Nc1ccc(cc1)CC(C(=O)NCCOCCOCC(=O
    )N)NC(=O)CSc2ccc(cc2)Cl; [H]/N=C(\N)/Nc1
    ccc(cc1)C[C@@H](C(=O)NCCOCCOCC(=O)N)NC(=
    O)CSc2ccc(cc2)Cl; Clc2ccc(SCC(=O)NC(C(=O
    )NCCOCCOCC(=O)N)Cc1ccc(NC(=[N@H])N)cc1)c
    c2; NC(=N)Nc1ccc(C[CH](NC(=O)CSc2ccc(Cl)
    cc2)C(=O)NCCOCCOCC(N)=O)cc1; NC(=N)Nc1cc
    c(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOC
    COCC(N)=O)cc1    		 N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE
    2820
    2CF
    ZINC000058638373    		 3 C15 H27 F O7 P2 InChI=1S/C15H27FO7P2/c1-1
    2(2)7-5-8-13(3)9-6-10-14(
    4)15(16)11-22-25(20,21)23
    -24(17,18)19/h7,9H,5-6,8,
    10-11H2,1-4H3,(H,20,21)(H
    2,17,18,19)/b13-9+,15-14+;
    DXHJZCKJWKWTCH-BBXOWAOSSA-N    		 CC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[
    P](O)(O)=O; O=P(O)(O)OP(=O)(OCC(/F)=C(/C
    )CC\C=C(/C)CC\C=C(/C)C)O; CC(=CCCC(=CCCC
    (=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C; CC(C)=
    CCC/C(C)=C/CC\C(C)=C(\F)CO[P](O)(=O)O[P]
    (O)(O)=O; CC(=CCC/C(=C/CC/C(=C(\CO[P@@](
    =O)(O)OP(=O)(O)O)/F)/C)/C)C    		 (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
    2821
    2CG
    CHEMBL284193
    ZINC000003995770    		 2 C7 H9 N O6 InChI=1S/C7H9NO6/c8-4(7(1
    3)14)1-2(5(9)10)3(1)6(11)
    12/h1-4H,8H2,(H,9,10)(H,1
    1,12)(H,13,14)/t2-,3-,4+/
    m1/s1;
    MATPZHBYOVDBLI-JJYYJPOSSA-N    		 C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N; C1([C@H
    ]([C@@H]1C(=O)O)C(=O)O)[C@@H](C(=O)O)N;
    N[CH]([CH]1[CH]([CH]1C(O)=O)C(O)=O)C(O)=
    O; O=C(O)C1C(C(=O)O)C1C(N)C(=O)O; N[C@@H
    ]([C@@H]1[C@H]([C@@H]1C(O)=O)C(O)=O)C(O)
    =O    		 (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid;
    (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine;
    DCG IV
    2822
    2CH
    CHEMBL108877
    DB03110
    ZINC000000402767    		 11 C6 H5 Cl O InChI=1S/C6H5ClO/c7-5-3-1
    -2-4-6(5)8/h1-4,8H;
    ISPYQTSUDJAMAB-UHFFFAOYSA-N    		 Clc1ccccc1O; c1ccc(c(c1)O)Cl; Oc1ccccc1C
    l    		 2-CHLOROPHENOL
    2823
    2CJ
    ZINC000004228962    		 1 C26 H32 N2 O3 InChI=1S/C26H32N2O3/c29-2
    3(19-26(20-24(30)31)13-7-
    8-14-26)27-15-17-28(18-16
    -27)25(21-9-3-1-4-10-21)2
    2-11-5-2-6-12-22/h1-6,9-1
    2,25H,7-8,13-20H2,(H,30,3
    1);
    GLJDWAQYHLAMPV-UHFFFAOYSA-N    		 O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c
    3ccccc3)CC4; c1ccc(cc1)C(c2ccccc2)N3CCN(
    CC3)C(=O)CC4(CCCC4)CC(=O)O; OC(=O)CC1(CC
    CC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4    		 (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
    2824
    2CK
    CHEMBL14346
    ZINC000003860771    		 1 C9 H11 N InChI=1S/C9H11N/c1-2-4-9-
    7-10-6-5-8(9)3-1/h1-4,10H
    ,5-7H2;
    UWYZHKAOTLEWKK-UHFFFAOYSA-N    		 c1ccc2c(c1)CNCC2; c1ccc2c(c1)CCNC2; C1Cc
    2ccccc2CN1    		 1,2,3,4-tetrahydroisoquinoline
    2825
    2CL
    CHEMBL240293
    ZINC000000388514    		 4 C8 H6 Cl2 O2 InChI=1S/C8H6Cl2O2/c9-6-2
    -1-3-7(10)5(6)4-8(11)12/h
    1-3H,4H2,(H,11,12);
    SFAILOOQFZNOAU-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1CC(=O)O; c1cc(c(c(c1)Cl)CC
    (=O)O)Cl; OC(=O)Cc1c(Cl)cccc1Cl    		 (2,6-DICHLOROPHENYL)ACETIC ACID
    2826
    2CM
    ZINC000000404327    		 1 C7 H8 Cl N InChI=1S/C7H8ClN/c1-5-3-2
    -4-6(8)7(5)9/h2-4H,9H2,1H
    3;
    WFNLHDJJZSJARK-UHFFFAOYSA-N    		 Cc1cccc(c1N)Cl; Cc1cccc(Cl)c1N; Clc1cccc
    (c1N)C    		 2-CHLORO-6-METHYL-ANILINE
    2827
    2CN
    ZINC000098208128    		 1 C22 H27 Br O3 S InChI=1S/C22H27BrO3S/c1-2
    -3-4-5-6-7-13-26-19-10-8-
    9-17(14-19)16-27-21-12-11
    -18(23)15-20(21)22(24)25/
    h8-12,14-15H,2-7,13,16H2,
    1H3,(H,24,25);
    DMCLNIZKWQGPTM-UHFFFAOYSA-N    		 CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br;
    Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O
    )O; CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O
    )c1    		 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
    2828
    2CO
    ZINC000058632536    		 6 C3 H7 N O4 S InChI=1S/C3H7NO4S/c4-2(3(
    5)6)1-9-8-7/h2,7H,1,4H2,(
    H,5,6)/t2-/m0/s1;
    BXTMIEGCNKHUKA-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)SOO; O=C(O)C(N)CSOO; N
    [C@@H](CSOO)C(O)=O; N[CH](CSOO)C(O)=O; C
    (C(C(=O)O)N)SOO    		 S-HYDROPEROXYCYSTEINE
    2829
    2CP
    DB03117
    ZINC000195757956    		 4 C25 H42 N7 O18 P3 S InChI=1S/C25H42N7O18P3S/c
    1-13(24(37)38)9-54-7-6-27
    -15(33)4-5-28-22(36)19(35
    )25(2,3)10-47-53(44,45)50
    -52(42,43)46-8-14-18(49-5
    1(39,40)41)17(34)23(48-14
    )32-12-31-16-20(26)29-11-
    30-21(16)32/h11-14,17-19,
    23,34-35H,4-10H2,1-3H3,(H
    ,27,33)(H,28,36)(H,37,38)
    (H,42,43)(H,44,45)(H2,26,
    29,30)(H2,39,40,41)/t13-,
    14+,17+,18+,19-,23+/m0/s1;
    YLEVKEKTOJAHCY-UQCJFRAESA-N    		 C[C@@H](CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H
    ]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O
    )(O)O)O)C(=O)O; C[CH](CSCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)C(O)=O; CC(CSCCNC(=O)CCNC(=O
    )C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O;
    C[C@@H](CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C
    )CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)C(O)=O; O=C(O)C(C)CSCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 2-CARBOXYPROPYL-COENZYME A
    2830
    2CQ
    CHEMBL3237625
    ZINC000000153342    		 2 C7 H9 Cl N2 InChI=1S/C7H9ClN2/c1-4-2-
    6(9)7(10)3-5(4)8/h2-3H,9-
    10H2,1H3;
    HOFKXNBVTNUDSH-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)N)N; Cc1cc(N)c(N)cc1Cl; Cl
    c1cc(c(N)cc1C)N    		 4-chloro-5-methylbenzene-1,2-diamine
    2831
    2CR
    ZINC000136460740    		 11 C28 H43 N O6 InChI=1S/C28H43NO6/c1-17-
    12-18(2)14-20(4)27(32)21(
    16-29)8-5-6-11-25(22-9-7-
    10-23(22)28(33)34)35-26(3
    1)15-24(30)19(3)13-17/h5-
    6,8,17-20,22-25,27,30,32H
    ,7,9-15H2,1-4H3,(H,33,34)
    /b6-5+,21-8+/t17-,18+,19-
    ,20-,22+,23+,24-,25-,27+/
    m0/s1;
    OJCKRNPLOZHAOU-RSXXJMTFSA-N    		 C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/
    C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C
    @@H]2CCC[C@H]2C(O)=O)/C#N; C[C@H]1C[C@H]
    (C[C@@H]([C@H](/C(=C/C=C/C[C@H](OC(=O)C[
    C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)
    O)/C#N)O)C)C; C[CH]1C[CH](C)C[CH](C)[CH]
    (O)C(=CC=CC[CH](OC(=O)C[CH](O)[CH](C)C1)
    [CH]2CCC[CH]2C(O)=O)C#N; CC1CC(CC(C(C(=C
    C=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#
    N)O)C)C; O=C(O)C1CCCC1C2OC(=O)CC(O)C(C)C
    C(C)CC(C)CC(C(O)C(C#N)=CC=CC2)C    		 (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid;
    Borrelidin
    2832
    2CS
    CHEMBL16596
    ZINC000001914818    		 12 C34 H35 Cl N2 O3 S InChI=1S/C34H35ClN2O3S/c1
    -33(2,3)41-31-27-18-26(40
    -21-25-15-12-23-8-6-7-9-2
    8(23)36-25)16-17-29(27)37
    (20-22-10-13-24(35)14-11-
    22)30(31)19-34(4,5)32(38)
    39/h6-18H,19-21H2,1-5H3,(
    H,38,39);
    NZOONKHCNQFYCI-UHFFFAOYSA-N    		 O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2
    c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5; CC(C)(C
    )Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(c
    c3)Cl)OCc4ccc5ccccc5n4; CC(C)(C)Sc1c(CC(
    C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4cc
    c5ccccc5n4)cc13    		 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
    2833
    2CT
    ZINC000009302840    		 1 C16 H18 N O7 P InChI=1S/C16H18NO7P/c1-22
    -11-7-8-13(23-2)12(9-11)1
    7-16(18)10-24-14-5-3-4-6-
    15(14)25(19,20)21/h3-9H,1
    0H2,1-2H3,(H,17,18)(H2,19
    ,20,21);
    ZRSQIYJHXGHOBQ-UHFFFAOYSA-N    		 O=P(O)(O)c2ccccc2OCC(=O)Nc1cc(OC)ccc1OC;
    COc1ccc(OC)c(NC(=O)COc2ccccc2[P](O)(O)=
    O)c1; COc1ccc(c(c1)NC(=O)COc2ccccc2P(=O)
    (O)O)OC    		 (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    2834
    2CU
    CHEMBL4089376
    ZINC000043129836    		 6 C19 H24 Cl N5 O3 S InChI=1S/C19H24ClN5O3S/c1
    -10-13-15(21)16(17(27)22-
    11-3-4-11)29-19(13)23-18(
    14(10)20)28-9-12(26)25-7-
    5-24(2)6-8-25/h11H,3-9,21
    H2,1-2H3,(H,22,27);
    TYTGOXSAAQWLPJ-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(
    N)c3c(C)c2Cl; Cc1c2c(c(sc2nc(c1Cl)OCC(=O
    )N3CCN(CC3)C)C(=O)NC4CC4)N; Clc2c(c3c(nc
    2OCC(=O)N1CCN(C)CC1)sc(c3N)C(=O)NC4CC4)C    		 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide;
    LY2119620 positive allosteric modulator of M2/M4 receptor
    2835
    2CV
    ZINC000058660490    		 186 C18 H37 N O7 InChI=1S/C18H37NO7/c1-2-3
    -4-5-6-7-8-9-16(24)19(10-
    11-20)12-14(22)17(25)18(2
    6)15(23)13-21/h14-15,17-1
    8,20-23,25-26H,2-13H2,1H3
    /t14-,15+,17-,18+/m1/s1;
    ITEIKACYSCODFV-ATLSCFEFSA-N    		 CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O;
    CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H](
    [C@H](CO)O)O)O)O; CCCCCCCCCC(=O)N(CCO)C[
    CH](O)[CH](O)[CH](O)[CH](O)CO; CCCCCCCCC
    C(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[
    C@@H](O)CO    		 HEGA-10
    2836
    2CW
    ZINC000095920559    		 1 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c1-15
    (26)22(2,21(28)25-29)24-2
    0(27)18-11-7-16(8-12-18)5
    -3-4-6-17-9-13-19(23)14-1
    0-17/h7-15,26H,23H2,1-2H3
    ,(H,24,27)/t15-,22+/m1/s1;
    TVYJPPDJMQUKRB-QRQCRPRQSA-N    		 CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc
    2ccc(cc2)N)O; C[C@H]([C@@](C)(C(=O)N=O)N
    C(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O; O=NC
    (=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)
    (C)C(O)C; C[C@@H](O)[C@](C)(NC(=O)c1ccc(
    cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O; C[CH](O)
    [C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2
    )C(=O)N=O    		 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
    2837
    2CX
    ZINC000001213349    		 4 C21 H22 N2 O4 S InChI=1S/C21H22N2O4S/c1-2
    8(25,26)22(15-17-7-6-12-2
    7-17)13-16(24)14-23-20-10
    -4-2-8-18(20)19-9-3-5-11-
    21(19)23/h2-12,16,24H,13-
    15H2,1H3/t16-/m1/s1;
    OQAFDLPAPSSOHY-MRXNPFEDSA-N    		 O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccc
    cc34)C; C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccc
    cc2c3ccccc13)Cc4occc4; CS(=O)(=O)N(Cc1cc
    co1)CC(Cn2c3ccccc3c4c2cccc4)O; CS(=O)(=O
    )N(Cc1ccco1)C[C@H](Cn2c3ccccc3c4c2cccc4)
    O; C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3cc
    ccc13)Cc4occc4    		 N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
    2838
    2CY
    ZINC000058631526    		 4 C17 H17 F N4 O2 InChI=1S/C17H17FN4O2/c18-
    11-4-1-5-12(10-11)23-8-3-
    9-24-14-7-2-6-13-15(14)16
    (19)22-17(20)21-13/h1-2,4
    -7,10H,3,8-9H2,(H4,19,20,
    21,22);
    WYNJMQXBACXTGZ-UHFFFAOYSA-N    		 Fc3cccc(OCCCOc2c1c(nc(nc1N)N)ccc2)c3; c1
    cc(cc(c1)F)OCCCOc2cccc3c2c(nc(n3)N)N; Nc
    1nc(N)c2c(OCCCOc3cccc(F)c3)cccc2n1    		 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
    2839
    2CZ
    CHEMBL538458
    ZINC000084835227    		 2 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-4(1
    1)10-5-2-9-3-6(12)8(14)7(
    5)13/h5-9,12-14H,2-3H2,1H
    3,(H,10,11)/t5-,6-,7+,8+/
    m0/s1;
    RGHXJBVAPJFIEQ-RULNZFCNSA-N    		 CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1
    O; O=C(NC1CNCC(O)C(O)C1O)C; CC(=O)NC1CNC
    C(C(C1O)O)O; CC(=O)N[C@H]1CNC[C@@H]([C@H
    ]([C@@H]1O)O)O; CC(=O)N[CH]1CNC[CH](O)[C
    H](O)[CH]1O    		 N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
    2840
    2D0
    CHEMBL1413383
    ZINC000008615114    		 2 C7 H5 Cl N2 S InChI=1S/C7H5ClN2S/c8-4-2
    -1-3-5-6(4)10-7(9)11-5/h1
    -3H,(H2,9,10);
    OEQQFQXMCPMEIH-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)nc(s2)N; Nc1sc2cccc(Cl)c2
    n1; Clc2cccc1sc(nc12)N    		 4-chloro-1,3-benzothiazol-2-amine
    2841
    2D1
    CHEMBL3286496
    ZINC000098208129    		 1 C15 H20 N2 O2 S2 InChI=1S/C15H20N2O2S2/c1-
    11(2)8-9-16-21(18,19)14-6
    -4-13(5-7-14)15-10-20-12(
    3)17-15/h4-7,10-11,16H,8-
    9H2,1-3H3;
    SJDLWXZLGFYUCC-UHFFFAOYSA-N    		 CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2;
    O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2;
    Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C    		 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
    2842
    2D2
    CHEMBL5208985
    ZINC000000158808    		 1 C12 H10 O3 InChI=1S/C12H10O3/c1-8-10
    (12(13)14)7-11(15-8)9-5-3
    -2-4-6-9/h2-7H,1H3,(H,13,
    14);
    VLMNACSEESRUAK-UHFFFAOYSA-N    		 Cc1oc(cc1C(O)=O)c2ccccc2; O=C(O)c1cc(oc1
    C)c2ccccc2; Cc1c(cc(o1)c2ccccc2)C(=O)O    		 2-methyl-5-phenylfuran-3-carboxylic acid
    2843
    2D3    		 1 C9 H9 N3 O3 InChI=1S/C9H9N3O3/c1-5-7(
    9(13)14-2)8(12-11-5)6-3-4
    -10-15-6/h3-4H,1-2H3,(H,1
    1,12);
    ATKIWUMRVKGZOO-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC; COC(=O)c1
    c(C)[nH]nc1c2oncc2; O=C(OC)c2c(nnc2c1onc
    c1)C    		 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
    2844
    2D4
    CHEMBL200628
    ZINC000000793392    		 1 C20 H15 N O4 S2 InChI=1S/C20H15NO4S2/c22-
    17-10-8-14(21-27(24,25)19
    -6-3-11-26-19)12-16(17)20
    -15-5-2-1-4-13(15)7-9-18(
    20)23/h1-12,21-23H;
    NYXDSXZBPWSAFA-UHFFFAOYSA-N    		 Oc1ccc(N[S](=O)(=O)c2sccc2)cc1c3c(O)ccc4
    ccccc34; c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(
    =O)(=O)c4cccs4)O; O=S(=O)(Nc3cc(c2c1cccc
    c1ccc2O)c(O)cc3)c4sccc4    		 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
    2845
    2D5
    ZINC000212413478    		 2 C23 H29 N7 O4 S InChI=1S/C23H29N7O4S/c24-
    20-17-21(28-11-27-20)30(1
    2-29-17)23-19(32)18(31)16
    (34-23)10-35-7-3-6-25-22(
    33)15-8-13-4-1-2-5-14(13)
    9-26-15/h1-2,4-5,11-12,15
    -16,18-19,23,26,31-32H,3,
    6-10H2,(H,25,33)(H2,24,27
    ,28)/t15-,16-,18-,19-,23-
    /m1/s1;
    HMZSUDMWDJASBZ-AXKRAVOISA-N    		 c1ccc2c(c1)CC(NC2)C(=O)NCCCSCC3C(C(C(O3)
    n4cnc5c4ncnc5N)O)O; O=C(NCCCSCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5; c1cc
    c2c(c1)C[C@@H](NC2)C(=O)NCCCSC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)
    [C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=O)[CH]4
    Cc5ccccc5CN4)[CH](O)[CH]3O    		 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
    2846
    2D6
    CHEMBL3110100    		 2 C24 H24 N4 O3 S InChI=1S/C24H24N4O3S/c25-
    15-16-5-9-18(10-6-16)31-1
    9-11-7-17(8-12-19)26-22(2
    9)13-14-32-24-27-21-4-2-1
    -3-20(21)23(30)28-24/h1-6
    ,9-10,17,19H,7-8,11-14H2,
    (H,26,29)(H,27,28,30)/t17
    -,19-;
    MCMCBDOVNWSRNM-UAPYVXQJSA-N    		 O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](
    CC3)Oc4ccc(cc4)C#N; c1ccc2c(c1)C(=O)NC(=
    N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N; N#
    Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=
    O)N2)CC3)cc4; O=C(CCSC1=Nc2ccccc2C(=O)N1
    )N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N    		 N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
    2847
    2D7
    CHEMBL200469
    DB06956
    ZINC000016051845    		 1 C18 H14 Cl N3 O4 InChI=1S/C18H14ClN3O4/c1-
    9(23)10-2-4-11(5-3-10)21-
    18(26)13-8-20-22-17(13)12
    -6-14(19)16(25)7-15(12)24
    /h2-8,24-25H,1H3,(H,20,22
    )(H,21,26);
    BTTFXKUTBNGQTP-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(c
    c3O)O)Cl; CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3
    cc(Cl)c(O)cc3O)cc1; O=C(c1ccc(cc1)NC(=O)
    c3cnnc3c2c(O)cc(O)c(Cl)c2)C    		 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
    2848
    2D8
    CHEMBL3350233
    ZINC000000024584    		 3 C6 H14 N O4 P InChI=1S/C6H14NO4P/c1-4(6
    (8)9)3-12(10,11)5(2)7/h4-
    5H,3,7H2,1-2H3,(H,8,9)(H,
    10,11)/t4-,5-/m0/s1;
    XXVGIEKADYFHOF-WHFBIAKZSA-N    		 C[CH](N)[P](O)(=O)C[CH](C)C(O)=O; O=P(O)
    (C(N)C)CC(C(=O)O)C; C[C@@H](N)[P](O)(=O)
    C[C@H](C)C(O)=O; C[C@@H](CP(=O)([C@@H](C
    )N)O)C(=O)O; CC(CP(=O)(C(C)N)O)C(=O)O    		 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
    2849
    2D9
    CHEMBL208239
    DB06957
    ZINC000034209146    		 1 C21 H23 Cl N4 O4 S InChI=1S/C21H23ClN4O4S/c1
    -31(29,30)15-4-2-14(3-5-1
    5)13-25-6-8-26(9-7-25)18-
    12-23-24-21(18)16-10-17(2
    2)20(28)11-19(16)27/h2-5,
    10-12,27-28H,6-9,13H2,1H3
    ,(H,23,24);
    BDFJIEMVNDLSTB-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c
    3c4cc(c(cc4O)O)Cl; C[S](=O)(=O)c1ccc(CN2
    CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1;
    Clc1cc(c(O)cc1O)c4nncc4N3CCN(Cc2ccc(cc2)
    S(=O)(=O)C)CC3    		 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
    2850
    2DA
    CHEMBL1162296    		 6 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c11-
    9-8-10(13-4-12-9)15(5-14-
    8)7-2-1-6(20-7)3-19-21(16
    ,17)18/h4-7H,1-3H2,(H2,11
    ,12,13)(H2,16,17,18)/t6-,
    7+/m0/s1;
    PUSXDQXVJDGIBK-NKWVEPMBSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)COP(=
    O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3CC[CH](CO
    [P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)CC3; c1nc(c2c(n1)n(cn2)C3CCC(O3
    )COP(=O)(O)O)N; Nc1ncnc2n(cnc12)[C@H]3CC
    [C@@H](CO[P](O)(O)=O)O3    		 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
    2851
    2DB
    ZINC000196075144    		 1 C3 H10 B O6 InChI=1S/C3H10BO6/c5-1-3(
    6)2-10-4(7,8)9/h3,5-9H,1-
    2H2/q-1/t3-/m0/s1;
    KLKDDPLTQSQDLA-VKHMYHEASA-N    		 OC[C@H](O)CO[B-](O)(O)O; O[B-](O)(O)OCC(
    O)CO; OC[CH](O)CO[B-](O)(O)O; [B-](O)(O)
    (O)OCC(CO)O; [B-](O)(O)(O)OC[C@H](CO)O    		 (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
    2852
    2DC
    CHEMBL560194
    ZINC000030725719    		 2 C27 H46 O3 InChI=1S/C27H46O3/c1-17(2
    )6-11-24(29)27(5,30)23-10
    -9-21-20-8-7-18-16-19(28)
    12-14-25(18,3)22(20)13-15
    -26(21,23)4/h7,17,19-24,2
    8-30H,6,8-16H2,1-5H3/t19-
    ,20-,21-,22-,23-,24+,25-,
    26-,27+/m0/s1;
    ISBSSBGEYIBVTO-TYKWNDPBSA-N    		 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@
    @]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C
    4)O)C)C)O)O; CC(C)CC[CH](O)[C](C)(O)[CH]
    1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3
    CC[C]12C; OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(
    C(=CC1)CC(O)CC2)C)CC3)CC4)C)C; CC(C)CC[C
    @@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC
    =C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C;
    CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC
    (C4)O)C)C)O)O    		 (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
    2853
    2DD
    CHEMBL200255
    DB04588
    ZINC000014958419    		 1 C17 H15 Cl N4 O5 S InChI=1S/C17H15ClN4O5S/c1
    8-13-5-11(14(23)6-15(13)2
    4)16-12(8-21-22-16)17(25)
    20-7-9-1-3-10(4-2-9)28(19
    ,26)27/h1-6,8,23-24H,7H2,
    (H,20,25)(H,21,22)(H2,19,
    26,27);
    OOHYJGNSESWEFT-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)
    Cl)S(=O)(=O)N; O=S(=O)(N)c1ccc(cc1)CNC(=
    O)c3cnnc3c2c(O)cc(O)c(Cl)c2; N[S](=O)(=O
    )c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O
    )cc1    		 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE;
    N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
    2854
    2DE
    CHEMBL1229905
    ZINC000013542325    		 2 C14 H26 O7 P2 InChI=1S/C14H26O7P2/c1-13
    (2)9-8-11-14(3)10-6-4-5-7
    -12-20-23(18,19)21-22(15,
    16)17/h5,7,9-10H,4,6,8,11
    -12H2,1-3H3,(H,18,19)(H2,
    15,16,17)/b7-5+,14-10+;
    AFSHNJXUHHFZPQ-XOBXVUKQSA-N    		 CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P]
    (O)(O)=O; CC(=CCC/C(=C/CC/C=C/CO[P@](=O)
    (O)OP(=O)(O)O)/C)C; CC(C)=CCCC(C)=CCCC=C
    CO[P](O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O
    )(OC/C=C/CC\C=C(/C)CC\C=C(/C)C)O; CC(=CC
    CC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C)C    		 (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
    2855
    2DF
    ZINC000058631748    		 0 C6 H12 N O7 P InChI=1S/C6H12NO7P/c8-3-7
    -6-1-4(9)5(14-6)2-13-15(1
    0,11)12/h3-6,9H,1-2H2,(H,
    7,8)(H2,10,11,12)/t4-,5+,
    6+/m0/s1;
    CLIXLSFJUCMEGR-KVQBGUIXSA-N    		 C1[C@@H]([C@H](O[C@H]1NC=O)COP(=O)(O)O)O
    ; C1C(C(OC1NC=O)COP(=O)(O)O)O; O=CNC1OC(
    C(O)C1)COP(=O)(O)O; O[CH]1C[CH](NC=O)O[C
    H]1CO[P](O)(O)=O; O[C@H]1C[C@H](NC=O)O[C
    @@H]1CO[P](O)(O)=O    		 N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FORMAMIDE
    2856
    2DG
    DB04382
    ZINC000003860326    		 14 C6 H12 O5 InChI=1S/C6H12O5/c7-2-4-6
    (10)3(8)1-5(9)11-4/h3-10H
    ,1-2H2/t3-,4-,5+,6-/m1/s1;
    PMMURAAUARKVCB-ARQDHWQXSA-N    		 C1C(C(C(OC1O)CO)O)O; C1[C@H]([C@H]([C@H]
    (O[C@@H]1O)CO)O)O; OC[C@H]1O[C@H](O)C[C@
    @H](O)[C@H]1O; OC1C(OC(O)CC1O)CO; OC[CH]
    1O[CH](O)C[CH](O)[CH]1O    		 2-deoxy-alpha-D-galactopyranose;
    2-deoxy-alpha-D-lyxo-hexopyranose;
    2-deoxy-alpha-D-galactose;
    2-deoxy-D-galactose;
    2-deoxy-galactose
    2857
    2DH
    ZINC000098208130    		 3 C19 H15 F3 N2 O6 S InChI=1S/C19H15F3N2O6S/c1
    -30-13-4-7-15-11(8-13)9-1
    6(24(15)10-17(25)26)18(27
    )23-31(28,29)14-5-2-12(3-
    6-14)19(20,21)22/h2-9H,10
    H2,1H3,(H,23,27)(H,25,26);
    DLVZBWPTLGVTNH-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O
    )c3ccc(cc3)C(F)(F)F; COc1ccc2n(CC(O)=O)c
    (cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F
    )F; FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3c
    c2cc(OC)ccc2n3CC(=O)O    		 [5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
    2858
    2DI
    CHEMBL1460
    DB00900
    ZINC000013597823    		 1 C10 H12 N4 O3 InChI=1S/C10H12N4O3/c15-3
    -6-1-2-7(17-6)14-5-13-8-9
    (14)11-4-12-10(8)16/h4-7,
    15H,1-3H2,(H,11,12,16)/t6
    -,7+/m0/s1;
    BXZVVICBKDXVGW-NKWVEPMBSA-N    		 O=C1c2ncn(c2N=CN1)C3OC(CC3)CO; c1nc2c(n1
    C3CCC(O3)CO)N=CNC2=O; OC[C@@H]1CC[C@@H](
    O1)n2cnc3C(=O)NC=Nc23; c1nc2c(n1[C@H]3CC
    [C@H](O3)CO)N=CNC2=O; OC[CH]1CC[CH](O1)n
    2cnc3C(=O)NC=Nc23    		 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE;
    2',3'-DIDEOXYINOSINE;
    Didanosine
    2859
    2DJ
    ZINC000098208131    		 2 C22 H24 N2 O6 S InChI=1S/C22H24N2O6S/c1-2
    2(2,3)15-5-8-17(9-6-15)31
    (28,29)23-21(27)19-12-14-
    11-16(30-4)7-10-18(14)24(
    19)13-20(25)26/h5-12H,13H
    2,1-4H3,(H,23,27)(H,25,26
    );
    MOBCJUUCVPLZOG-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc
    (OC)ccc2n3CC(=O)O; COc1ccc2n(CC(O)=O)c(c
    c2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
    ; CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3
    cc(ccc3n2CC(=O)O)OC    		 (2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
    2860
    2DK
    ZINC000098208132    		 2 C16 H19 N3 O7 S InChI=1S/C16H19N3O7S/c1-2
    5-12-2-3-13-11(8-12)9-14(
    19(13)10-15(20)21)16(22)1
    7-27(23,24)18-4-6-26-7-5-
    18/h2-3,8-9H,4-7,10H2,1H3
    ,(H,17,22)(H,20,21);
    BNCOTZAAIISTRX-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O
    )N3CCOCC3; O=S(=O)(N1CCOCC1)NC(=O)c3cc2c
    c(OC)ccc2n3CC(=O)O; COc1ccc2n(CC(O)=O)c(
    cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3    		 {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
    2861
    2DL
    CHEMBL1229908
    DB08989
    ZINC000000000266    		 1 C12 H17 N O3 InChI=1S/C12H17NO3/c1-4-1
    3(5-2)12(15)9-6-7-10(14)1
    1(8-9)16-3/h6-8,14H,4-5H2
    ,1-3H3;
    BQJODPIMMWWMFC-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(c(c1)OC)O; CCN(CC)C(=O
    )c1ccc(O)c(OC)c1; O=C(c1cc(OC)c(O)cc1)N(
    CC)CC    		 2-METHYL-4-DIETHYLAMIDE-PHENOL
    2862
    2DM
    ZINC000058638407    		 0 C20 H19 O6 P InChI=1S/C20H19O6P/c21-17
    (12-26-27(22,23)24)11-25-
    10-16-7-6-15-5-4-13-2-1-3
    -14-8-9-18(16)20(15)19(13
    )14/h1-9,17,21H,10-12H2,(
    H2,22,23,24)/t17-/m0/s1;
    JJGYAQIYOOQCJK-KRWDZBQOSA-N    		 O[CH](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](
    O)(O)=O; c1cc2ccc3ccc(c4c3c2c(c1)cc4)COC
    C(COP(=O)(O)O)O; c1cc2ccc3ccc(c4c3c2c(c1
    )cc4)COC[C@@H](COP(=O)(O)O)O; O=P(O)(O)O
    CC(O)COCc4ccc2ccc1cccc3c1c2c4cc3; O[C@@H
    ](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O
    )=O    		 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPHATE
    2863
    2DN
    ZINC000098208133    		 3 C16 H15 N5 O7 S2 InChI=1S/C16H15N5O7S2/c1-
    8(22)17-15-18-19-16(29-15
    )30(26,27)20-14(25)12-6-9
    -5-10(28-2)3-4-11(9)21(12
    )7-13(23)24/h3-6H,7H2,1-2
    H3,(H,20,25)(H,23,24)(H,1
    7,18,22);
    VIHSTBSIMXHLDH-UHFFFAOYSA-N    		 O=S(=O)(c1nnc(s1)NC(=O)C)NC(=O)c3cc2cc(O
    C)ccc2n3CC(=O)O; CC(=O)Nc1nnc(s1)S(=O)(=
    O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC; COc1cc
    c2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3s
    c(NC(C)=O)nn3    		 [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
    2864
    2DO
    ZINC000058632220    		 0 C6 H15 N O2 InChI=1S/C6H15NO2/c1-2-3-
    4-5(7)6(8)9/h5-6,8-9H,2-4
    ,7H2,1H3/t5-/m0/s1;
    SUCLLBDDWGZXQQ-YFKPBYRVSA-N    		 CCCC[CH](N)C(O)O; OC(O)C(N)CCCC; CCCC[C@
    @H](C(O)O)N; CCCCC(C(O)O)N; CCCC[C@H](N)
    C(O)O    		 (2S)-2-AMINOHEXANE-1,1-DIOL
    2865
    2DP    		 0 C47 H98 O11 P2 InChI=1S/C47H98O11P2/c1-3
    8(2)18-12-20-40(5)22-14-2
    4-42(7)26-16-28-44(9)30-3
    2-54-36-47(37-58-60(51,52
    )57-35-46(48)34-56-59(49,
    50)53-11)55-33-31-45(10)2
    9-17-27-43(8)25-15-23-41(
    6)21-13-19-39(3)4/h38-48H
    ,12-37H2,1-11H3,(H,49,50)
    (H,51,52)/t40?,41-,42?,43
    +,44-,45-,46-,47+/m0/s1;
    ORVRQEXCVQTLMU-JCHKDBOHSA-N    		 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(
    O)OCC(COP(=O)(O)OC)O)OCCC(C)CCCC(C)CCCC(
    C)CCCC(C)C; CO[P@@](O)(=O)OC[C@H](O)CO[P
    @](O)(=O)OC[C@@H](COCC[C@@H](C)CCC[C@@H]
    (C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C
    @H](C)CCC[C@@H](C)CCCC(C)C; O=P(O)(OC)OC
    C(O)COP(=O)(O)OCC(OCCC(C)CCCC(C)CCCC(C)C
    CCC(C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C;
    CC(C)CCCC(C)CCCC(C)CCC[C@H](C)CCOC[C@H](
    CO[P@](=O)(O)OC[C@H](CO[P@@](=O)(O)OC)O)
    OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(
    C)C; CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC
    [CH](COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC
    (C)C)OCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(
    C)C    		 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
    2866
    2DQ
    ZINC000098208134    		 3 C19 H18 N2 O7 S InChI=1S/C19H18N2O7S/c1-2
    7-13-3-6-15(7-4-13)29(25,
    26)20-19(24)17-10-12-9-14
    (28-2)5-8-16(12)21(17)11-
    18(22)23/h3-10H,11H2,1-2H
    3,(H,20,24)(H,22,23);
    RSBKMGDPRRZEJA-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)cc
    c2n3CC(=O)O; COc1ccc(cc1)S(=O)(=O)NC(=O)
    c2cc3cc(ccc3n2CC(=O)O)OC; COc1ccc(cc1)[S
    ](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O    		 (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
    2867
    2DR
    ZINC000002504594    		 2 C5 H10 O4 InChI=1S/C5H10O4/c6-2-4-3
    (7)1-5(8)9-4/h3-8H,1-2H2/
    t3-,4+,5+/m0/s1;
    PDWIQYODPROSQH-VPENINKCSA-N    		 C1C(C(OC1O)CO)O; C1[C@@H]([C@H](O[C@H]1O
    )CO)O; OC[CH]1O[CH](O)C[CH]1O; OC[C@H]1O
    [C@@H](O)C[C@@H]1O; OCC1OC(O)CC1O    		 2-deoxy-beta-D-erythro-pentofuranose;
    2-deoxy-beta-D-ribofuranose;
    2-deoxy-beta-D-erythro-pentose;
    2-deoxy-D-erythro-pentose;
    2-deoxy-erythro-pentose
    2868
    2DS
    ZINC000058655665    		 1 C20 H20 N2 O11 InChI=1S/C20H20N2O11/c23-
    7-11(21-17(28)9-3-1-5-13(
    24)15(9)26)20(32)33-8-12(
    19(30)31)22-18(29)10-4-2-
    6-14(25)16(10)27/h1-6,11-
    12,23-27H,7-8H2,(H,21,28)
    (H,22,29)(H,30,31)/t11-,1
    2+/m1/s1;
    KLXJDVFEFZPIMN-NEPJUHHUSA-N    		 OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H]
    (NC(=O)c2cccc(O)c2O)C(O)=O; c1cc(c(c(c1)
    O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2c
    ccc(c2O)O; O=C(O)C(NC(=O)c1cccc(O)c1O)CO
    C(=O)C(NC(=O)c2cccc(O)c2O)CO; c1cc(c(c(c
    1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)
    O)NC(=O)c2cccc(c2O)O; OC[CH](NC(=O)c1ccc
    c(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C
    (O)=O    		 N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
    2869
    2DT
    CHEMBL1229914
    DB03150
    ZINC000001610269    		 4 C10 H15 N2 O7 P InChI=1S/C10H15N2O7P/c1-6
    -4-12(10(14)11-9(6)13)8-3
    -2-7(19-8)5-18-20(15,16)1
    7/h4,7-8H,2-3,5H2,1H3,(H,
    11,13,14)(H2,15,16,17)/t7
    -,8+/m0/s1;
    WVNRRNJFRREKAR-JGVFFNPUSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(CC2)COP(=O)(O)O;
    CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=
    O)(O)O; CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=
    O)(O)O; CC1=CN([C@H]2CC[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; CC1=CN([CH]2CC[CH](CO
    [P](O)(O)=O)O2)C(=O)NC1=O    		 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE;
    2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
    2870
    2DU
    ZINC000098208135    		 3 C19 H18 N2 O6 S InChI=1S/C19H18N2O6S/c1-2
    7-15-7-8-16-14(9-15)10-17
    (21(16)11-18(22)23)19(24)
    20-28(25,26)12-13-5-3-2-4
    -6-13/h2-10H,11-12H2,1H3,
    (H,20,24)(H,22,23);
    YVDIPFZVZYBIQS-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O
    )Cc3ccccc3; COc1ccc2n(CC(O)=O)c(cc2c1)C(
    =O)N[S](=O)(=O)Cc3ccccc3; O=S(=O)(NC(=O)
    c2cc1cc(OC)ccc1n2CC(=O)O)Cc3ccccc3    		 {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
    2871
    2DV
    CHEMBL3818314
    ZINC000098208136    		 2 C20 H17 F3 N2 O6 S InChI=1S/C20H17F3N2O6S/c1
    -31-15-6-7-16-13(8-15)9-1
    7(25(16)10-18(26)27)19(28
    )24-32(29,30)11-12-2-4-14
    (5-3-12)20(21,22)23/h2-9H
    ,10-11H2,1H3,(H,24,28)(H,
    26,27);
    BCONJIVPNWPJDO-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O
    )Cc3ccc(cc3)C(F)(F)F; COc1ccc2n(CC(O)=O)
    c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)
    (F)F; FC(F)(F)c1ccc(cc1)CS(=O)(=O)NC(=O)
    c3cc2cc(OC)ccc2n3CC(=O)O    		 [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
    2872
    2DW
    ZINC000098208137    		 3 C22 H18 N2 O6 S InChI=1S/C22H18N2O6S/c1-3
    0-17-7-9-19-16(10-17)12-2
    0(24(19)13-21(25)26)22(27
    )23-31(28,29)18-8-6-14-4-
    2-3-5-15(14)11-18/h2-12H,
    13H2,1H3,(H,23,27)(H,25,2
    6);
    VASHUENQUNBZFK-UHFFFAOYSA-N    		 O=S(=O)(c2cc1ccccc1cc2)NC(=O)c4cc3cc(OC)
    ccc3n4CC(=O)O; COc1ccc2c(c1)cc(n2CC(=O)O
    )C(=O)NS(=O)(=O)c3ccc4ccccc4c3; COc1ccc2
    n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc
    4ccccc4c3    		 {5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
    2873
    2DX
    CHEMBL3094407
    ZINC000098208138    		 2 C30 H45 N5 O4 InChI=1S/C30H45N5O4/c1-3-
    23(31-2)28(36)33-27(20-10
    -5-4-6-11-20)30(38)35-18-
    21-12-9-16-34(21)19-25(35
    )29(37)32-24-15-17-39-26-
    14-8-7-13-22(24)26/h7-8,1
    3-14,20-21,23-25,27,31H,3
    -6,9-12,15-19H2,1-2H3,(H,
    32,37)(H,33,36)/t21-,23+,
    24-,25+,27+/m1/s1;
    MPXBKLQSQUXEDB-DPURIWRLSA-N    		 CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C
    (=O)NC4CCOc5c4cccc5)NC; CC[C@@H](C(=O)N[
    C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]
    2C(=O)N[C@@H]4CCOc5c4cccc5)NC; CC[CH](NC
    )C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C
    [CH]2C(=O)N[CH]4CCOc5ccccc45; CC[C@H](NC
    )C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCC
    N3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45; O=C(
    NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)
    cccc4)C5CCCCC5)C(NC)CC    		 (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
    2874
    2DY
    CHEMBL3094408
    ZINC000098208139    		 2 C34 H45 N5 O4 InChI=1S/C34H45N5O4/c1-3-
    26(35-2)32(40)37-31(22-11
    -5-4-6-12-22)34(42)39-20-
    24-19-23-13-7-9-15-28(23)
    38(24)21-29(39)33(41)36-2
    7-17-18-43-30-16-10-8-14-
    25(27)30/h7-10,13-16,22,2
    4,26-27,29,31,35H,3-6,11-
    12,17-21H2,1-2H3,(H,36,41
    )(H,37,40)/t24-,26-,27+,2
    9-,31-/m0/s1;
    TYXHMZBEDPKUQY-HDFVOGAFSA-N    		 CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[C
    H]3Cc4ccccc4N3C[CH]2C(=O)N[CH]5CCOc6cccc
    c56; O=C(NC(C(=O)N3CC2N(c1ccccc1C2)CC3C(
    =O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)CC; C
    C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C
    @@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc
    6c5cccc6)NC; CCC(C(=O)NC(C1CCCCC1)C(=O)N
    2CC3Cc4ccccc4N3CC2C(=O)NC5CCOc6c5cccc6)N
    C; CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O
    )N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H
    ]5CCOc6ccccc56    		 (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
    2875
    2DZ
    ZINC000098208140    		 4 C19 H14 F3 N3 O8 S InChI=1S/C19H14F3N3O8S/c1
    -33-12-3-4-13-10(6-12)7-1
    5(24(13)9-17(26)27)18(28)
    23-34(31,32)16-5-2-11(19(
    20,21)22)8-14(16)25(29)30
    /h2-8H,9H2,1H3,(H,23,28)(
    H,26,27);
    PCVZSEOYPYERFT-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O
    )c3ccc(cc3[N+](=O)[O-])C(F)(F)F; COc1ccc
    2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3cc
    c(cc3[N+]([O-])=O)C(F)(F)F; FC(F)(F)c1cc
    c(c([N+]([O-])=O)c1)S(=O)(=O)NC(=O)c3cc2
    cc(OC)ccc2n3CC(=O)O    		 [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
    2876
    2E1
    CHEMBL207701
    DB06958
    ZINC000016051872    		 1 C16 H20 Cl N5 O3 InChI=1S/C16H20ClN5O3/c1-
    2-19-16(25)14-15(22-5-3-1
    8-4-6-22)13(20-21-14)9-7-
    10(17)12(24)8-11(9)23/h7-
    8,18,23-24H,2-6H2,1H3,(H,
    19,25)(H,20,21);
    SORAKBHHTGVZCS-UHFFFAOYSA-N    		 CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1N3CC
    NCC3; Clc1cc(c(O)cc1O)c2c(c(nn2)C(=O)NCC
    )N3CCNCC3; CCNC(=O)c1c(c([nH]n1)c2cc(c(c
    c2O)O)Cl)N3CCNCC3    		 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
    2877
    2E2
    ZINC000098208141    		 1 C18 H19 N2 O10 P InChI=1S/C18H19N2O10P/c1-
    9-7-20(17(24)19-15(9)21)1
    4-6-12-13(29-14)8-28-18(3
    0-12,31(25,26)27)11-4-2-1
    0(3-5-11)16(22)23/h2-5,7,
    12-14H,6,8H2,1H3,(H,22,23
    )(H,19,21,24)(H2,25,26,27
    )/t12-,13-,14-,18-/m1/s1;
    FUFYAXRWQXEVGS-UHQDVWGKSA-N    		 O=C(O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2
    =O)C)CC4O3)P(=O)(O)O; CC1=CN(C(=O)NC1=O)
    C2CC3C(O2)COC(O3)(c4ccc(cc4)C(=O)O)P(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C
    @H](O2)CO[C@@](O3)(c4ccc(cc4)C(=O)O)P(=O
    )(O)O; CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)
    (c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O
    ; CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(
    c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O    		 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    2878
    2E3
    CHEMBL491294
    ZINC000039257798    		 1 C24 H28 O3 InChI=1S/C24H28O3/c1-15-1
    2-19-20(24(4,5)11-10-23(1
    9,2)3)14-17(15)18-13-16(6
    -8-21(18)25)7-9-22(26)27/
    h6-9,12-14,25H,10-11H2,1-
    5H3,(H,26,27)/b9-7+;
    DYLLZSVPAUUSSB-VQHVLOKHSA-N    		 Cc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)C
    CC2(C)C; Cc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O
    )O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc(ccc3
    O)C=CC(=O)O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1
    c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C;
    O=C(O)\C=C\c3cc(c1c(cc2c(c1)C(CCC2(C)C)(
    C)C)C)c(O)cc3    		 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
    2879
    2E4
    CHEMBL2251817
    ZINC000098208142    		 2 C6 H9 N O7 P2 InChI=1S/C6H9NO7P2/c8-15(
    9,10)14-16(11,12)13-5-6-2
    -1-3-7-4-6/h1-4H,5H2,(H,1
    1,12)(H2,8,9,10);
    ZGCXLEIPHNIRMO-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)OCc1cccnc1; O=P(O)
    (O)OP(=O)(OCc1cccnc1)O; c1cc(cnc1)COP(=O
    )(O)OP(=O)(O)O    		 pyridin-3-ylmethyl trihydrogen diphosphate
    2880
    2E5
    CHEMBL2251818
    ZINC000098208143    		 2 C6 H9 N O7 P2 InChI=1S/C6H9NO7P2/c8-15(
    9,10)14-16(11,12)13-5-6-1
    -3-7-4-2-6/h1-4H,5H2,(H,1
    1,12)(H2,8,9,10);
    QYGGOAFNDFCCNJ-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCc1ccncc1)O; O[P](O)(=O
    )O[P](O)(=O)OCc1ccncc1; c1cnccc1COP(=O)(
    O)OP(=O)(O)O    		 pyridin-4-ylmethyl trihydrogen diphosphate
    2881
    2E6
    CHEMBL2251819
    ZINC000098208144    		 2 C6 H9 N O7 P2 InChI=1S/C6H9NO7P2/c8-15(
    9,10)14-16(11,12)13-5-6-3
    -1-2-4-7-6/h1-4H,5H2,(H,1
    1,12)(H2,8,9,10);
    OARUJIDCMHXHER-UHFFFAOYSA-N    		 c1ccnc(c1)COP(=O)(O)OP(=O)(O)O; O=P(O)(O
    )OP(=O)(OCc1ncccc1)O; O[P](O)(=O)O[P](O)
    (=O)OCc1ccccn1    		 pyridin-2-ylmethyl trihydrogen diphosphate
    2882
    2E7
    CHEMBL2251820
    ZINC000098208145    		 2 C6 H8 Cl N O7 P2 InChI=1S/C6H8ClNO7P2/c7-6
    -2-1-5(3-8-6)4-14-17(12,1
    3)15-16(9,10)11/h1-3H,4H2
    ,(H,12,13)(H2,9,10,11);
    HWMZLVMBHKPTHS-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)OCc1ccc(Cl)nc1; Cl
    c1ncc(cc1)COP(=O)(O)OP(=O)(O)O; c1cc(ncc
    1COP(=O)(O)OP(=O)(O)O)Cl    		 (6-chloropyridin-3-yl)methyl trihydrogen diphosphate
    2883
    2E8
    CHEMBL2078876
    ZINC000084687176    		 1 C24 H28 N6 O InChI=1S/C24H28N6O/c1-3-3
    1-20-7-6-17-12-19(5-4-18(
    17)13-20)22-21-23(25)26-1
    5-27-24(21)30(28-22)14-16
    -8-10-29(2)11-9-16/h4-7,1
    2-13,15-16H,3,8-11,14H2,1
    -2H3,(H2,25,26,27);
    KONPIFGGWNMOKY-UHFFFAOYSA-N    		 CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5n
    cnc(N)c35; CCOc1ccc2cc(ccc2c1)c3c4c(ncnc
    4n(n3)CC5CCN(CC5)C)N; n1c(c2c(nc1)n(nc2c
    4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N    		 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    2884
    2E9
    ZINC000098208146    		 1 C18 H22 Cl N3 O2 S InChI=1S/C18H22ClN3O2S/c1
    -2-4-13-9-15(19)10-14(17(
    13)23)11-20-6-3-7-21-18(2
    4)22-16-5-8-25-12-16/h2,5
    ,8-10,12,20,23H,1,3-4,6-7
    ,11H2,(H2,21,22,24);
    UOKNPGAMHLKAFJ-UHFFFAOYSA-N    		 Oc1c(CNCCCNC(=O)Nc2cscc2)cc(Cl)cc1CC=C;
    O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2;
    C=CCc1cc(cc(c1O)CNCCCNC(=O)Nc2ccsc2)Cl    		 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
    2885
    2EA
    DB06959    		 1 C25 H22 N4 O InChI=1S/C25H22N4O/c26-22
    (10-21-14-29-25-4-2-1-3-2
    4(21)25)16-30-23-11-20(13
    -28-15-23)17-5-6-19-12-27
    -8-7-18(19)9-17/h1-9,11-1
    5,21-22H,10,16,26H2/t21?,
    22-/m0/s1;
    BUCZDJYEOAQTHL-KEKNWZKVSA-N    		 N[C@H](COc1cncc(c1)c2ccc3cnccc3c2)C[C@H]
    4C=Nc5ccccc45; N[CH](COc1cncc(c1)c2ccc3c
    nccc3c2)C[CH]4C=Nc5ccccc45; c1ccc2c(c1)C
    (C=N2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4
    )N; n2ccc1cc(ccc1c2)c5cc(OCC(N)CC3c4cccc
    c4N=C3)cnc5; c1ccc2c(c1)C(C=N2)CC(COc3cc
    (cnc3)c4ccc5cnccc5c4)N    		 (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE
    2886
    2EB
    ZINC000098208147    		 1 C15 H17 Cl I N3 O2 S InChI=1S/C15H17ClIN3O2S/c
    16-11-6-10(14(21)13(17)7-
    11)8-18-3-1-4-19-15(22)20
    -12-2-5-23-9-12/h2,5-7,9,
    18,21H,1,3-4,8H2,(H2,19,2
    0,22);
    UJOHHPWMXXTHSR-UHFFFAOYSA-N    		 O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2; c1c
    scc1NC(=O)NCCCNCc2cc(cc(c2O)I)Cl; Oc1c(I
    )cc(Cl)cc1CNCCCNC(=O)Nc2cscc2    		 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
    2887
    2EC
    CHEMBL304009
    ZINC000000402896    		 3 C7 H9 N5 InChI=1S/C7H9N5/c1-2-12-4
    -11-5-6(8)9-3-10-7(5)12/h
    3-4H,2H2,1H3,(H2,8,9,10);
    MUIPLRMGAXZWSQ-UHFFFAOYSA-N    		 CCn1cnc2c1ncnc2N; CCn1cnc2c(N)ncnc12; n1
    c(c2ncn(c2nc1)CC)N    		 9-ETHYL-9H-PURIN-6-YLAMINE
    2888
    2ED
    DB06960
    ZINC000008830549    		 2 C20 H39 N O3 InChI=1S/C20H39NO3/c1-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-20(24)19(17-22)21-
    18(2)23/h15-16,19-20,22,2
    4H,3-14,17H2,1-2H3,(H,21,
    23)/b16-15+/t19-,20-/m1/s
    1;
    BLTCBVOJNNKFKC-KTEGJIGUSA-N    		 CCCCCCCCCCCCC\C=C\[C@H]([C@@H](CO)NC(=O)
    C)O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(C
    )=O; CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O; C
    CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C
    )=O; O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)C    		 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide;
    C2-ceramide
    2889
    2EE
    ZINC000098208148    		 1 C25 H28 Cl N3 O2 S InChI=1S/C25H28ClN3O2S/c1
    -2-7-20-14-22(26)15-21(24
    (20)31-17-19-8-4-3-5-9-19
    )16-27-11-6-12-28-25(30)2
    9-23-10-13-32-18-23/h2-5,
    8-10,13-15,18,27H,1,6-7,1
    1-12,16-17H2,(H2,28,29,30
    );
    PTVMLFAESGWFGV-UHFFFAOYSA-N    		 O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)
    Nc3ccsc3; C=CCc1cc(cc(c1OCc2ccccc2)CNCCC
    NC(=O)Nc3ccsc3)Cl; Clc1cc(CNCCCNC(=O)Nc2
    cscc2)c(OCc3ccccc3)c(CC=C)c1    		 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
    2890
    2EF
    ZINC000098208149    		 1 C17 H21 Cl I N3 O2 S InChI=1S/C17H21ClIN3O2S/c
    1-2-24-16-12(8-13(18)9-15
    (16)19)10-20-5-3-6-21-17(
    23)22-14-4-7-25-11-14/h4,
    7-9,11,20H,2-3,5-6,10H2,1
    H3,(H2,21,22,23);
    FFSZNPGAUXCRFJ-UHFFFAOYSA-N    		 O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2; C
    COc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2; CC
    Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2    		 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
    2891
    2EG    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -13-12-15-10-9(11(19)16-1
    2)14-5-17(10)8-3-6(18)7(2
    4-8)4-23-25(20,21)22/h5-8
    ,18H,2-4H2,1H3,(H2,20,21,
    22)(H2,13,15,16,19)/t6-,7
    +,8+/m0/s1;
    HXJCRKAPBPSPMX-XLPZGREQSA-N    		 CCNC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C
    (=O)N1; CCNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH
    ](O)[CH](CO[P](O)(O)=O)O3; CCNC1=Nc2c(nc
    n2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C
    (=O)N1; CCNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O3; O=C1c2ncn
    (c2N=C(NCC)N1)C3OC(C(O)C3)COP(=O)(O)O    		 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
    2892
    2EH
    ZINC000001529452    		 10 C8 H18 O InChI=1S/C8H18O/c1-3-5-6-
    8(4-2)7-9/h8-9H,3-7H2,1-2
    H3/t8-/m0/s1;
    YIWUKEYIRIRTPP-QMMMGPOBSA-N    		 CCCC[C@H](CC)CO; CCCCC(CC)CO; CCCC[CH](C
    C)CO    		 (2S)-2-ethylhexan-1-ol
    2893
    2EI    		 1 C32 H33 N5 O3 InChI=1S/C32H33N5O3/c1-4-
    30(38)36-18-26(14-21(36)2
    )37-19-29(23-10-12-33-13-
    11-23)31(34-37)24-6-5-7-2
    7(16-24)40-20-22-8-9-28-2
    5(15-22)17-35(3)32(28)39/
    h5-13,15-16,19,21,26H,4,1
    4,17-18,20H2,1-3H3/t21-,2
    6+/m1/s1;
    XNXURTFOXXUXIA-RLWLMLJZSA-N    		 CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c
    (n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4; CC
    C(=O)N1C[C@H](C[C@H]1C)n2cc(c(n2)c3cccc(
    c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6; CCC(
    =O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4
    cccc(OCc5ccc6c(CN(C)C6=O)c5)c4; CCC(=O)N
    1CC(CC1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c
    4)CN(C5=O)C)c6ccncc6    		 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
    2894
    2EJ
    ZINC000098208150    		 1 C17 H19 N3 O S InChI=1S/C17H19N3OS/c1-2-
    14-5-3-6-15(11-14)12-18-8
    -4-9-19-17(21)20-16-7-10-
    22-13-16/h1,3,5-7,10-11,1
    3,18H,4,8-9,12H2,(H2,19,2
    0,21);
    NIXVRUOYNFTKQD-UHFFFAOYSA-N    		 O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2; O=C(NC
    CCNCc1cccc(C#C)c1)Nc2ccsc2; C#Cc1cccc(c1
    )CNCCCNC(=O)Nc2ccsc2    		 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea
    2895
    2EK
    ZINC000098208151    		 1 C13 H15 Cl2 N3 O S2 InChI=1S/C13H15Cl2N3OS2/c
    14-11-6-9(12(15)21-11)7-1
    6-3-1-4-17-13(19)18-10-2-
    5-20-8-10/h2,5-6,8,16H,1,
    3-4,7H2,(H2,17,18,19);
    SZYXSDCUJDMWNQ-UHFFFAOYSA-N    		 c1cscc1NC(=O)NCCCNCc2cc(sc2Cl)Cl; Clc1sc
    (Cl)c(CNCCCNC(=O)Nc2cscc2)c1; Clc1sc(Cl)
    cc1CNCCCNC(=O)Nc2ccsc2    		 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
    2896
    2EL
    ZINC000095920643    		 2 C16 H25 N5 O3 S InChI=1S/C16H25N5O3S/c17-
    16-15-14(19-10-20-16)11(5
    -18-15)6-21-7-12(13(23)8-
    21)9-25-4-3-24-2-1-22/h5,
    10,12-13,18,22-23H,1-4,6-
    9H2,(H2,17,19,20)/t12-,13
    +/m1/s1;
    OXNZLFLPEGTARO-OLZOCXBDSA-N    		 c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](
    C3)O)CSCCOCCO; Nc1ncnc2c(CN3C[CH](O)[CH]
    (CSCCOCCO)C3)c[nH]c12; c1c(c2c([nH]1)c(n
    cn2)N)CN3CC(C(C3)O)CSCCOCCO; OCCOCCSCC3C
    N(Cc2cnc1c2ncnc1N)CC3O; Nc1ncnc2c(CN3C[C
    @H](O)[C@@H](CSCCOCCO)C3)c[nH]c12    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3- ol;
    DIETGLYCOL-THIO-DADME-IMMUCILLIN-A
    2897
    2EM
    ZINC000098208152    		 1 C18 H21 N3 O S2 InChI=1S/C18H21N3OS2/c1-1
    3-16(15-5-2-3-6-17(15)24-
    13)11-19-8-4-9-20-18(22)2
    1-14-7-10-23-12-14/h2-3,5
    -7,10,12,19H,4,8-9,11H2,1
    H3,(H2,20,21,22);
    ZZQDVOMENGYSEJ-UHFFFAOYSA-N    		 O=C(Nc1ccsc1)NCCCNCc2c3ccccc3sc2C; Cc1c(
    c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3; Cc1sc2cc
    ccc2c1CNCCCNC(=O)Nc3cscc3    		 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
    2898
    2EN
    ZINC000098208153    		 1 C21 H26 Cl N3 O2 S InChI=1S/C21H26ClN3O2S/c1
    -3-6-16-12-18(22)13-17(20
    (16)27-10-4-2)14-23-8-5-9
    -24-21(26)25-19-7-11-28-1
    5-19/h3-4,7,11-13,15,23H,
    1-2,5-6,8-10,14H2,(H2,24,
    25,26);
    URWYJJPMIHXZQA-UHFFFAOYSA-N    		 C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)
    Cl; O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)
    Nc2ccsc2; Clc1cc(CNCCCNC(=O)Nc2cscc2)c(O
    CC=C)c(CC=C)c1    		 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
    2899
    2EO
    ZINC000098208154    		 0 C23 H21 N3 O3 InChI=1S/C23H21N3O3/c1-26
    -23(28)18-8-3-2-6-15(18)1
    9(25-26)13-22(27)24-14-10
    -11-17-16-7-4-5-9-20(16)2
    9-21(17)12-14/h2-3,6,8,10
    -12H,4-5,7,9,13H2,1H3,(H,
    24,27);
    KAXJCCSKFNCNLI-UHFFFAOYSA-N    		 CN1C(=O)c2ccccc2C(=N1)CC(=O)Nc3ccc4c(c3)
    oc5c4CCCC5; CN1N=C(CC(=O)Nc2ccc3c4CCCCc4
    oc3c2)c5ccccc5C1=O; O=C2c1ccccc1C(=NN2C)
    CC(=O)Nc5ccc3c(oc4c3CCCC4)c5    		 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
    2900
    2EP    		 0 C7 H15 N InChI=1S/C7H15N/c1-2-7-5-
    3-4-6-8-7/h7-8H,2-6H2,1H3
    /t7-/m0/s1;
    QBBKKFZGCDJDQK-ZETCQYMHSA-N    		 CCC1CCCCN1; CC[C@H]1CCCCN1; N1C(CC)CCCC1
    ; CC[CH]1CCCCN1    		 2-ETHYLPIPERIDINE
    2901
    2EQ
    CHEMBL398346
    DB06961
    ZINC000014974863    		 2 C23 H24 Cl N3 O5 InChI=1S/C23H24ClN3O5/c1-
    2-25-23(30)21-20(22(32-26
    -21)16-11-17(24)19(29)12-
    18(16)28)15-5-3-14(4-6-15
    )13-27-7-9-31-10-8-27/h3-
    6,11-12,28-29H,2,7-10,13H
    2,1H3,(H,25,30);
    APGOABVITLQCKW-UHFFFAOYSA-N    		 CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(C
    N4CCOCC4)cc3; CCNC(=O)c1c(c(on1)c2cc(c(c
    c2O)O)Cl)c3ccc(cc3)CN4CCOCC4; Clc1cc(c(O
    )cc1O)c2onc(C(=O)NCC)c2c3ccc(cc3)CN4CCOC
    C4    		 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
    2902
    2ER
    ZINC000004096591    		 6 C15 H25 N5 O15 P2 InChI=1S/C15H25N5O15P2/c1
    6-13(26)9-14(18-4-17-1-6(
    21)10(23)7(22)2-33-36(27,
    28)29)20(5-19-9)15-12(25)
    11(24)8(35-15)3-34-37(30,
    31)32/h4-5,7-8,10-12,15,2
    2-25H,1-3H2,(H2,16,26)(H,
    17,18)(H2,27,28,29)(H2,30
    ,31,32)/t7-,8-,10+,11-,12
    -,15-/m1/s1;
    BLKFNHOCHNCLII-GHVQHMAVSA-N    		 NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)
    [C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@
    H](O)CO[P](O)(O)=O; c1nc(c(n1C2C(C(C(O2)
    COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)
    O)O)O)C(=O)N; c1nc(c(n1[C@H]2[C@@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)
    [C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N; NC
    (=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P]
    (O)(O)=O    		 [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    2903
    2ET
    CHEMBL3098769
    ZINC000000044086    		 1 C17 H21 N O5 InChI=1S/C17H21NO5/c1-9(2
    )6-13(17(21)22)18-8-12-14
    (19)5-4-11-10(3)7-15(20)2
    3-16(11)12/h4-5,7,9,13,18
    -19H,6,8H2,1-3H3,(H,21,22
    )/t13-/m0/s1;
    YPJLUCAXHFPZJD-ZDUSSCGKSA-N    		 CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)
    C(O)=O; CC1=CC(=O)Oc2c1ccc(c2CNC(CC(C)C)
    C(=O)O)O; CC(C)C[CH](NCc1c(O)ccc2C(=CC(=
    O)Oc12)C)C(O)=O; CC1=CC(=O)Oc2c1ccc(c2CN
    [C@@H](CC(C)C)C(=O)O)O; O=C(O)C(NCc2c(O)
    ccc1c2OC(=O)C=C1C)CC(C)C    		 N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
    2904
    2EU
    CHEMBL3113992
    ZINC000098208155    		 2 C17 H16 F6 N2 O3 S2 InChI=1S/C17H16F6N2O3S2/c
    18-16(19,20)15(26,17(21,2
    2)23)12-3-5-13(6-4-12)24-
    7-9-25(10-8-24)30(27,28)1
    4-2-1-11-29-14/h1-6,11,26
    H,7-10H2;
    FTXKDYBMOPKENQ-UHFFFAOYSA-N    		 O=S(=O)(N2CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(
    F)(F)F)CC2)c3sccc3; c1cc(sc1)S(=O)(=O)N2
    CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
    ; OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sc
    cc3)(C(F)(F)F)C(F)(F)F    		 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
    2905
    2EV    		 2 C18 H23 Cl N4 O5 S InChI=1S/C18H23ClN4O5S/c1
    9-15-3-1-2-4-16(15)29(26,
    27)23-11-13(17(24)21-6-5-
    20)14(12-23)18(25)22-7-9-
    28-10-8-22/h1-5,13-14,20H
    ,6-12H2,(H,21,24)/b20-5+/
    t13-,14-/m1/s1;
    PZXUNWUKBPZQOX-HASADGDUSA-N    		 c1ccc(c(c1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCO
    CC3)C(=O)NCC=N)Cl; [H]/N=C/CNC(=O)[C@@H]
    1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3cccc
    c3Cl; Clc1ccccc1[S](=O)(=O)N2C[C@H]([C@@
    H](C2)C(=O)N3CCOCC3)C(=O)NCC=N; O=C(N1CC
    OCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2cc
    ccc2Cl)C3; Clc1ccccc1[S](=O)(=O)N2C[CH](
    [CH](C2)C(=O)N3CCOCC3)C(=O)NCC=N    		 (3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
    2906
    2EW    		 9 C18 H24 N4 O5 S InChI=1S/C18H24N4O5S/c19-
    6-7-20-17(23)15-12-22(28(
    25,26)14-4-2-1-3-5-14)13-
    16(15)18(24)21-8-10-27-11
    -9-21/h1-6,15-16,19H,7-13
    H2,(H,20,23)/b19-6+/t15-,
    16-/m1/s1;
    WRVODTAPCBNKHV-DRTXVBNMSA-N    		 O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)
    (=O)c2ccccc2)C3; c1ccc(cc1)S(=O)(=O)N2CC
    (C(C2)C(=O)N3CCOCC3)C(=O)NCC=N; [H]/N=C/
    CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(
    =O)(=O)c3ccccc3; N=CCNC(=O)[CH]1CN(C[CH]
    1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3; N=CC
    NC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S]
    (=O)(=O)c3ccccc3    		 (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
    2907
    2EX
    CHEMBL3127106
    ZINC000098208158    		 1 C20 H19 F N4 O3 InChI=1S/C20H19FN4O3/c1-2
    5-18(26)20(24-19(25)22)13
    -9-11(12-3-2-7-23-17(12)2
    1)4-5-15(13)28-16-6-8-27-
    10-14(16)20/h2-5,7,9,14,1
    6H,6,8,10H2,1H3,(H2,22,24
    )/t14-,16-,20-/m0/s1;
    DWEUDIDNAOSEBW-UVFQYZLESA-N    		 CN1C(=O)C2(c3cc(ccc3OC4C2COCC4)c5cccnc5F
    )N=C1N; CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4
    [C@@H]2COCC4)c5cccnc5F)N=C1N; CN1C(=N[C@
    @]2([C@H]3COCC[C@@H]3Oc4ccc(cc24)c5cccnc
    5F)C1=O)N; Fc1ncccc1c5cc3c(OC4C(C32N=C(N
    )N(C2=O)C)COCC4)cc5; CN1C(=N[C]2([CH]3CO
    CC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N    		 (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
    2908
    2EY
    ZINC000095920568    		 2 C19 H15 Cl N4 O2 InChI=1S/C19H15ClN4O2/c1-
    12(17-11-24(23-22-17)14-8
    -6-13(20)7-9-14)26-18-10-
    19(25)21-16-5-3-2-4-15(16
    )18/h2-12H,1H3,(H,21,25)/
    t12-/m1/s1;
    LFRJWANYLNAGSH-GFCCVEGCSA-N    		 C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)N
    c4c3cccc4; CC(c1cn(nn1)c2ccc(cc2)Cl)OC3=
    CC(=O)Nc4c3cccc4; C[CH](OC1=CC(=O)Nc2ccc
    cc12)c3cn(nn3)c4ccc(Cl)cc4; C[C@@H](OC1=
    CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4;
    O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)
    C)=C4    		 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one
    2909
    2EZ
    CHEMBL303797
    ZINC000084843279    		 1 C5 H8 N2 InChI=1S/C5H8N2/c1-2-5-6-
    3-4-7-5/h3-4H,2H2,1H3,(H,
    6,7);
    PQAMFDRRWURCFQ-UHFFFAOYSA-N    		 n1ccnc1CC; CCc1[nH]ccn1 2-ETHYLIMIDAZOLE
    2910
    2F0
    CHEMBL2178617
    ZINC000095574658    		 16 C19 H21 Cl N4 O3 InChI=1S/C19H21ClN4O3/c1-
    11(24-27)12-5-4-6-13(9-12
    )19(2,3)23-18(26)22-14-7-
    8-16(20)15(10-14)17(21)25
    /h4-10,27H,1-3H3,(H2,21,2
    5)(H2,22,23,26)/b24-11+;
    NRJRCKIOCQMNMC-BHGWPJFGSA-N    		 CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)
    c(c2)C(N)=O; O=C(c1cc(ccc1Cl)NC(=O)NC(c2
    cccc(\C(=N\O)C)c2)(C)C)N; CC(=NO)c1cccc(
    c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl; C
    /C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c
    (c2)C(=O)N)Cl; CC(=N\O)/c1cccc(c1)C(C)(C
    )NC(=O)Nc2ccc(Cl)c(c2)C(N)=O    		 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide;
    P32
    2911
    2F1
    CHEMBL2178647    		 3 C19 H21 Br N2 O InChI=1S/C19H21BrN2O/c1-1
    3(2)14-6-5-7-15(12-14)19(
    3,4)22-18(23)21-17-10-8-1
    6(20)9-11-17/h5-12H,1H2,2
    -4H3,(H2,21,22,23);
    UILINQCNOUGMOK-UHFFFAOYSA-N    		 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)c
    c2; Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(
    C)C)cc2; CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc
    2ccc(cc2)Br    		 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
    2912
    2F2
    CHEMBL119178    		 0 C2 H6 O InChI=1S/C2H6O/c1-3-2/h1-
    2H3;
    LCGLNKUTAGEVQW-UHFFFAOYSA-N    		 methoxymethane; COC dimethyl ether
    2913
    2F3
    CHEMBL3092124
    ZINC000059150317    		 2 C25 H17 Cl F N3 O3 InChI=1S/C25H17ClFN3O3/c1
    -13-9-17-20(11-18(13)27)3
    0(12-15-10-14-5-2-3-7-19(
    14)29-23(15)26)22(25(32)3
    3)21(17)16-6-4-8-28-24(16
    )31/h2-11H,12H2,1H3,(H,28
    ,31)(H,32,33);
    UZVPIJMLVISXHS-UHFFFAOYSA-N    		 Cc1cc2c(cc1F)n(Cc3cc4ccccc4nc3Cl)c(C(O)=
    O)c2C5=CC=CNC5=O; Cc1cc2c(cc1F)n(c(c2C3=
    CC=CNC3=O)C(=O)O)Cc4cc5ccccc5nc4Cl; O=C5
    NC=CC=C5c2c1cc(c(F)cc1n(c2C(=O)O)Cc3cc4c
    cccc4nc3Cl)C    		 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
    2914
    2F4
    CHEMBL3086086
    ZINC000095921286    		 2 C24 H18 F2 N6 O InChI=1S/C24H18F2N6O/c1-2
    7-20-13-14(10-12-28-20)17
    -3-2-11-29-23(17)33-16-6-
    4-15(5-7-16)30-24-31-19-9
    -8-18(25)21(26)22(19)32-2
    4/h2-13H,1H3,(H,27,28)(H2
    ,30,31,32);
    WUBLYECGKVDFTH-UHFFFAOYSA-N    		 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5
    c(n4)ccc(c5F)F; CNc1cc(ccn1)c2cccnc2Oc3c
    cc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3; Fc4ccc5n
    c(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4
    F    		 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
    2915
    2F5
    CHEMBL3086091
    ZINC000095920893    		 2 C22 H19 N5 O3 InChI=1S/C22H19N5O3/c28-1
    9(20-25-17-3-1-2-4-18(17)
    26-20)15-5-7-16(8-6-15)30
    -22-21(23-9-10-24-22)27-1
    1-13-29-14-12-27/h1-10H,1
    1-14H2,(H,25,26);
    YWFDAAMTUBHJGI-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(
    nccn4)N5CCOCC5; O=C(c1[nH]c2ccccc2n1)c3c
    cc(Oc4nccnc4N5CCOCC5)cc3; O=C(c2nc1ccccc
    1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5    		 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
    2916
    2F6
    CHEMBL3289430
    ZINC000004243627    		 1 C8 H10 N4 InChI=1S/C8H10N4/c1-6-7(5
    -12(2)11-6)8-3-4-9-10-8/h
    3-5H,1-2H3,(H,9,10);
    LNJKDWJFZASOPC-UHFFFAOYSA-N    		 n1n(cc(c1C)c2nncc2)C; Cn1cc(c(C)n1)c2cc[
    nH]n2; Cc1c(cn(n1)C)c2cc[nH]n2    		 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
    2917
    2F7
    ZINC000230498090    		 1 C21 H29 F N3 O11 P InChI=1S/C21H29FN3O11P/c1
    -3-11(2)17(24-18(28)12-4-
    6-13(22)7-5-12)19(29)23-1
    5(21(32)33)10-36-37(34,35
    )25-14(20(30)31)8-9-16(26
    )27/h4-7,11,14-15,17H,3,8
    -10H2,1-2H3,(H,23,29)(H,2
    4,28)(H,26,27)(H,30,31)(H
    ,32,33)(H2,25,34,35)/t11-
    ,14+,15+,17+/m1/s1;
    RRPCLWZKRJZYQY-ZUFFMMDNSA-N    		 CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)
    N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O
    )=O)C(O)=O; O=C(c1ccc(F)cc1)NC(C(=O)NC(C
    (=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)C
    C; CC[CH](C)[CH](NC(=O)c1ccc(F)cc1)C(=O)
    N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)
    C(O)=O; CCC(C)C(C(=O)NC(COP(=O)(NC(CCC(=
    O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F; C
    C[C@@H](C)[C@@H](C(=O)N[C@@H](COP(=O)(N[
    C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1c
    cc(cc1)F    		 N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
    2918
    2F8
    ZINC000005167367    		 15 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(12
    )10-6-8(14)7(13)5(3-11)16
    -9(6)15-2/h5-9,11,13-14H,
    3H2,1-2H3,(H,10,12)/t5-,6
    -,7-,8-,9+/m1/s1;
    ZEVOCXOZYFLVKN-OKNNCHMLSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)
    =O; CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[
    C@H]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO)
    C; CC(=O)NC1C(C(C(OC1OC)CO)O)O; CC(=O)N[
    C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O
    )O    		 methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
    methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
    methyl 2-acetamido-2-deoxy-alpha-D-glucoside;
    methyl 2-acetamido-2-deoxy-D-glucoside;
    methyl 2-acetamido-2-deoxy-glucoside
    2919
    2F9
    ZINC000214699457    		 1 C20 H27 F N3 O11 P InChI=1S/C20H27FN3O11P/c1
    -10(2)16(23-17(27)11-3-5-
    12(21)6-4-11)18(28)22-14(
    20(31)32)9-35-36(33,34)24
    -13(19(29)30)7-8-15(25)26
    /h3-6,10,13-14,16H,7-9H2,
    1-2H3,(H,22,28)(H,23,27)(
    H,25,26)(H,29,30)(H,31,32
    )(H2,24,33,34)/t13-,14-,1
    6-/m0/s1;
    OEWFGJXRSPYZTR-DZKIICNBSA-N    		 CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H
    ](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(
    O)=O; CC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O
    )C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F; CC(C
    )[C@@H](C(=O)N[C@@H](COP(=O)(N[C@@H](CCC
    (=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F;
    CC(C)[CH](NC(=O)c1ccc(F)cc1)C(=O)N[CH](
    CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
    ; O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(
    =O)(O)NC(C(=O)O)CCC(=O)O)C(C)C    		 N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
    2920
    2FA
    CHEMBL290077
    DB04441
    ZINC000003875977    		 15 C10 H12 F N5 O4 InChI=1S/C10H12FN5O4/c11-
    10-14-7(12)4-8(15-10)16(2
    -13-4)9-6(19)5(18)3(1-17)
    20-9/h2-3,5-6,9,17-19H,1H
    2,(H2,12,14,15)/t3-,5-,6-
    ,9-/m1/s1;
    HBUBKKRHXORPQB-UUOKFMHZSA-N    		 Fc1nc(c2ncn(c2n1)C3OC(C(O)C3O)CO)N; c1nc
    2c(nc(nc2n1C3C(C(C(O3)CO)O)O)F)N; Nc1nc(
    F)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
    ; Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C
    @@H](O)[C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@
    @H]([C@@H]([C@H](O3)CO)O)O)F)N    		 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    2-FLUOROADENOSINE
    2921
    2FB
    ZINC000095921168    		 1 C23 H19 N5 O S InChI=1S/C23H19N5OS/c1-14
    -27-20-21(30-14)23(28-22(
    20)24,17-6-8-19(29-2)9-7-
    17)18-5-3-4-15(10-18)16-1
    1-25-13-26-12-16/h3-13H,1
    -2H3,(H2,24,28)/t23-/m1/s
    1;
    YQFNSFOVYAQJAF-HSZRJFAPSA-N    		 COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4c
    ccc(c4)c5cncnc5; N2=C(c1nc(sc1C2(c3ccc(O
    C)cc3)c5cccc(c4cncnc4)c5)C)N; Cc1nc2c(s1
    )C(N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc
    5; COc1ccc(cc1)[C]2(N=C(N)c3nc(C)sc23)c4
    cccc(c4)c5cncnc5; Cc1nc2c(s1)[C@@](N=C2N
    )(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5    		 (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
    2922
    2FC
    ZINC000223254916    		 3 C23 H28 N4 O2 InChI=1S/C23H28N4O2/c1-26
    -12-14-27(15-13-26)23(29)
    24-19-11-10-17-8-5-9-21(2
    0(17)16-19)25-22(28)18-6-
    3-2-4-7-18/h2-4,6-7,10-11
    ,16,21H,5,8-9,12-15H2,1H3
    ,(H,24,29)(H,25,28)/t21-/
    m1/s1;
    QTWWLOSRVGQGNN-OAQYLSRUSA-N    		 O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c
    3ccccc3; CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](
    NC(=O)c4ccccc4)c3c2; CN1CCN(CC1)C(=O)Nc2
    ccc3c(c2)C(CCC3)NC(=O)c4ccccc4; CN1CCN(C
    C1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4
    ccccc4; CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H]
    (NC(=O)c4ccccc4)c3c2    		 N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
    2923
    2FD
    CHEMBL1229920
    DB02947
    ZINC000006585598    		 7 C10 H12 F N5 O3 InChI=1S/C10H12FN5O3/c11-
    10-14-8(12)7-9(15-10)16(3
    -13-7)6-1-4(18)5(2-17)19-
    6/h3-6,17-18H,1-2H2,(H2,1
    2,14,15)/t4-,5+,6+/m0/s1;
    ZWPYUXAXLRFWQC-KVQBGUIXSA-N    		 c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO
    )O)F)N; c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)F)
    N; Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[CH](
    CO)O3; Fc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
    ; Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@
    H](CO)O3    		 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL;
    2-FLUORO-2'-DEOXYADENOSINE
    2924
    2FE
    ZINC000058633199    		 0 C12 H13 F N5 O6 P InChI=1S/C12H13FN5O6P/c13
    -7-9(19)6(3-23-25(20,21)2
    2)24-12(7)18-5-15-8-10-14
    -1-2-17(10)4-16-11(8)18/h
    1-2,4-7,9,12,19H,3H2,(H2,
    20,21,22)/t6-,7+,9-,12-/m
    1/s1;
    SHSHKRQJDKZKDR-MCOZSMFQSA-N    		 O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc12)C(F)C
    4O; c1cn2cnc3c(c2n1)ncn3[C@H]4[C@H]([C@@
    H]([C@H](O4)COP(=O)(O)O)O)F; O[C@H]1[C@H
    ](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c
    4nccn4cnc23; O[CH]1[CH](F)[CH](O[CH]1CO[
    P](O)(O)=O)n2cnc3c4nccn4cnc23; c1cn2cnc3
    c(c2n1)ncn3C4C(C(C(O4)COP(=O)(O)O)O)F    		 2'-fluoro-2'-deoxy-1,N6-ethenoadenine;
    3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-3H-imidazo[2,1-i]purine
    2925
    2FF
    CHEMBL255590
    DB06962
    ZINC000024953575    		 4 C26 H24 N2 O3 InChI=1S/C26H24N2O3/c27-1
    7-20-7-10-23-22(16-20)26(
    18-30-23)12-14-28(15-13-2
    6)25(29)24-11-9-21(31-24)
    8-6-19-4-2-1-3-5-19/h1-5,
    7,9-11,16H,12-15,17-18,27
    H2;
    YKTUSHSSKIWDRY-UHFFFAOYSA-N    		 c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)CO
    c5c4cc(cc5)CN; NCc1ccc2OCC3(CCN(CC3)C(=O
    )c4oc(cc4)C#Cc5ccccc5)c2c1; O=C(N3CCC1(c
    2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc
    5    		 (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
    2926
    2FG
    DB02228
    ZINC000004329329    		 48 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3-,4+,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-VFUOTHLCSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@@H
    ](O)[C@H](F)[C@@H](O)[C@H]1O; OC[CH]1O[C
    H](O)[CH](F)[CH](O)[CH]1O; C([C@@H]1[C@@
    H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O; FC1
    C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-beta-D-galactopyranose;
    2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE;
    2-deoxy-2-fluoro-beta-D-galactose;
    2-deoxy-2-fluoro-D-galactose;
    2-deoxy-2-fluoro-galactose
    2927
    2FH
    DB03906    		 2 C40 H36 Fe N4 O4 InChI=1S/C40H38N4O4.Fe/c1
    -7-26-21(3)30-18-32-23(5)
    28(14-16-36(45)46)39(43-3
    2)38(25-12-10-9-11-13-25)
    40-29(15-17-37(47)48)24(6
    )33(44-40)20-35-27(8-2)22
    (4)31(42-35)19-34(26)41-3
    0;/h7-13,18-20H,1-2,14-17
    H2,3-6H3,(H4,41,42,43,44,
    45,46,47,48);/q;+4/p-2/b3
    0-18-,31-19-,32-18-,33-20
    -,34-19-,35-20-,39-38-,40
    -38-;;
    RHCCVTLDOSIQDM-NULOGZTHSA-L    		 Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[
    Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8
    C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C; O=C(O)C
    CC=1C=8[N+]4=C(C=1C)C=C5C(=C(\C=C)C6=CC9
    =[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc
    7)CCC(=O)O)C)C(\C=C)=C9C)C; Cc1c(CCC(O)=
    O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe]36N7C(=CC
    8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=
    C(C=C)C7=C5)C)C=C; Cc1c2cc3[n+]4c(cc5c(c
    (c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)
    C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)
    C    		 2-PHENYLHEME
    2928
    2FI
    ZINC000058633514    		 0 C10 H12 F N4 O7 P InChI=1S/C10H12FN4O7P/c11
    -5-7(16)4(1-21-23(18,19)2
    0)22-10(5)15-3-14-6-8(15)
    12-2-13-9(6)17/h2-5,7,10,
    16H,1H2,(H,12,13,17)(H2,1
    8,19,20)/t4-,5+,7-,10-/m1
    /s1;
    HMMSHEYLIDBUMQ-GQTRHBFLSA-N    		 c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP
    (=O)(O)O)O)F)N=CNC2=O; O[C@H]1[C@H](F)[C
    @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC
    =Nc23; O=C1c2ncn(c2N=CN1)C3OC(C(O)C3F)CO
    P(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=O)(O
    )O)O)F)N=CNC2=O; O[CH]1[CH](F)[CH](O[CH]
    1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 2'-fluoro-2'-deoxyinosine;
    9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one
    2929
    2FJ    		 0 C64 H44 N14 Ru2 InChI=1S/C24H12N6.4C10H8N
    2.2Ru/c1-5-13-17(25-9-1)1
    8-14(6-2-10-26-18)22-21(1
    3)29-23-15-7-3-11-27-19(1
    5)20-16(24(23)30-22)8-4-1
    2-28-20;4*1-3-7-11-9(5-1)
    10-6-2-4-8-12-10;;/h1-12H
    ;4*1-8H;;/q;;;;;2*+2;
    CUPZTUKKQZECGK-UHFFFAOYSA-N    		 C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([
    N]6=C(C=CC=C6)C7=[N]4C=CC=C7)[N]8=C9C(=C
    C=C8)c1c(nc2c3c4c6c(c2n1)C=CC=[N]6[Ru+2]
    12([N]4=CC=C3)([N]3=C(C=CC=C3)C3=[N]1C=C
    C=C3)[N]1=C(C=CC=C1)C1=[N]2C=CC=C1)C1=C9
    [N]5=CC=C1; n1c%13c(nc4c1c2cccn%11c2c3n(
    cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n
    8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%
    13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%1
    6ccccn%16%17)n%18ccccc%18c%19ccccn%19%20
    ; [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6c
    cccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10
    c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%1
    7ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19
    c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c
    %12nc9%11    		 tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer
    2930
    2FK    		 1 O2 InChI=1S/O2/c1-2/q-1;
    MXDZWXWHPVATGF-UHFFFAOYSA-N    		 [O-]=O; O=[O-] SUPEROXO ION
    2931
    2FL    		 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)6(16)3(1-14)22-12(5
    )23-10-4(2-15)21-11(20)9(
    19)8(10)18/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6+,7-,8-,9
    -,10-,11-,12+/m1/s1;
    KWMZPXRIEZDXAQ-QRZGKKJRSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)F)O)
    O)O; C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]
    (O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)
    O)O)CO)F)O)O)O; OC[CH]1O[CH](O[CH]2[CH](
    O)[CH](O)[CH](O)O[CH]2CO)[CH](F)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C
    @@H](O)[C@H](O)O[C@@H]2CO)[C@H](F)[C@@H]
    (O)[C@H]1O; FC2C(O)C(O)C(OC2OC1C(OC(O)C(
    O)C1O)CO)CO    		 2-FLUORO-2-DEOXY-LACTOSE;
    2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPYRANOSE
    2932
    2FM
    DB03816    		 1 C5 H9 F2 N O2 S InChI=1S/C5H9F2NO2S/c6-5(
    7)11-2-1-3(8)4(9)10/h3,5H
    ,1-2,8H2,(H,9,10)/t3-/m0/
    s1;
    YHBNXKYHZMAFED-VKHMYHEASA-N    		 C(CSC(F)F)[C@@H](C(=O)O)N; N[C@@H](CCSC(
    F)F)C(O)=O; N[CH](CCSC(F)F)C(O)=O; C(CSC
    (F)F)C(C(=O)O)N; FC(F)SCCC(C(=O)O)N    		 S-(DIFLUOROMETHYL)HOMOCYSTEINE;
    DIFLUOROMETHIONINE
    2933
    2FN
    CHEMBL3343301
    ZINC000098208159    		 1 C32 H42 Cl N3 O10 S InChI=1S/C32H42ClN3O10S/c
    1-18(2)36-11-9-19(10-12-3
    6)31(41)34-27-21(42-13-4-
    14-43-32-30(40)29(39)28(3
    8)24(16-37)45-32)5-3-6-22
    (27)44-17-20-15-23(46-35-
    20)25-7-8-26(33)47-25/h3,
    5-8,15,18-19,24,28-30,32,
    37-40H,4,9-14,16-17H2,1-2
    H3,(H,34,41)/t24-,28-,29+
    ,30-,32-/m1/s1;
    OSTBNMJDSAVEFJ-JFJWUYLVSA-N    		 CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3
    )c4ccc(s4)Cl)OCCCO[C@H]5[C@@H]([C@H]([C@
    @H]([C@H](O5)CO)O)O)O; CC(C)N1CCC(CC1)C(
    =O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCC
    OC5C(C(C(C(O5)CO)O)O)O; CC(C)N1CCC(CC1)C
    (=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]3O)cccc2OCc4cc(on4)c5sc(Cl)
    cc5; Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(
    CO)C(O)C(O)C2O)c4NC(=O)C3CCN(C(C)C)CC3)c
    c5; CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[CH]3O
    [CH](CO)[CH](O)[CH](O)[CH]3O)cccc2OCc4cc
    (on4)c5sc(Cl)cc5    		 N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
    2934
    2FO    		 2 C7 H7 N O5 InChI=1S/C7H7NO5/c8-5(7(1
    2)13)4(6(10)11)2-1-3-9/h1
    -3,8-9H,(H,10,11)(H,12,13
    )/b3-1?,4-2-,8-5?;
    ZJPKQPAJQMTZFR-FLYORBSUSA-N    		 O=C(O)C(=[N@H])/C(=C/C=C\O)/C(=O)O; C(=C
    O)C=C(C(=N)C(=O)O)C(=O)O; OC=CC=C(C(O)=O
    )C(=N)C(O)=O; O/C=C\C=C(/C(O)=O)C(=N)C(O
    )=O    		 (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid
    2935
    2FP
    ZINC000012502216    		 22 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-3(
    1-17-19(11,12)13)5(9)6(10
    )4(8)2-18-20(14,15)16/h3,
    5-7,9-10H,1-2H2,(H2,11,12
    ,13)(H2,14,15,16)/t3-,5+,
    6+/m1/s1;
    XPYBSIWDXQFNMH-PYWDMBMJSA-N    		 O[C@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O)C(
    =O)CO[P](O)(O)=O; C(C(C(C(C(=O)COP(=O)(O
    )O)O)O)O)OP(=O)(O)O; O=P(OCC(O)C(O)C(O)C
    (=O)COP(=O)(O)O)(O)O; O[CH](CO[P](O)(O)=
    O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O; C([C
    @H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O)
    OP(=O)(O)O    		 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
    2936
    2FQ
    ZINC000098208160    		 2 C9 H10 N4 O InChI=1S/C9H10N4O/c1-5-11
    -4-6-3-7(10)9(14)13(2)8(6
    )12-5/h3-4H,10H2,1-2H3;
    SSAYTTNQRVNWAL-UHFFFAOYSA-N    		 O=C2C(=Cc1c(nc(nc1)C)N2C)N; Cc1ncc2c(n1)
    N(C(=O)C(=C2)N)C; CN1C(=O)C(=Cc2cnc(C)nc
    12)N    		 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
    2937
    2FR
    DB06963
    ZINC000020149008    		 1 C24 H25 N5 O InChI=1S/C24H25N5O/c1-16(
    19-8-4-3-5-9-19)27-24-14-
    22-21(15-26-24)17(2)28-29
    (22)20-10-6-7-18(13-20)11
    -12-23(25)30/h3-10,13-16H
    ,11-12H2,1-2H3,(H2,25,30)
    (H,26,27)/t16-/m0/s1;
    ZFGCLYUGFRNYFE-INIZCTEOSA-N    		 O=C(N)CCc1cc(ccc1)n4nc(c2c4cc(nc2)NC(c3c
    cccc3)C)C; C[CH](Nc1cc2n(nc(C)c2cn1)c3cc
    cc(CCC(N)=O)c3)c4ccccc4; Cc1c2cnc(cc2n(n
    1)c3cccc(c3)CCC(=O)N)NC(C)c4ccccc4; C[C@
    H](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3
    )c4ccccc4; Cc1c2cnc(cc2n(n1)c3cccc(c3)CC
    C(=O)N)N[C@@H](C)c4ccccc4    		 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide;
    3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-phenyl}-propionamide
    2938
    2FS
    CHEMBL4167678
    ZINC000095872239    		 3 C26 H28 N2 O4 InChI=1S/C26H28N2O4/c29-2
    4-20-10-4-2-8-18(20)15-27
    (24)16-23-19-9-3-1-7-17(1
    9)13-14-28(23)25(30)21-11
    -5-6-12-22(21)26(31)32/h1
    -4,7-10,21-23H,5-6,11-16H
    2,(H,31,32)/t21-,22+,23-/
    m1/s1;
    CENUFSLZJTXDBJ-XPWALMASSA-N    		 c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C
    5CCCCC5C(=O)O; OC(=O)[CH]1CCCC[CH]1C(=O)
    N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O; OC(=O
    )[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2
    CN4Cc5ccccc5C4=O; O=C(O)C5CCCCC5C(=O)N2C
    (c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4; c1ccc
    2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[
    C@@H]5CCCC[C@@H]5C(=O)O    		 (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
    2939
    2FT
    ZINC000017550753    		 2 C5 H6 F2 O4 InChI=1S/C5H6F2O4/c6-5(7,
    4(10)11)2-1-3(8)9/h1-2H2,
    (H,8,9)(H,10,11);
    PIVAHSCRTJPWJU-UHFFFAOYSA-N    		 OC(=O)CCC(F)(F)C(O)=O; C(CC(C(=O)O)(F)F)
    C(=O)O    		 2,2-difluoropentanedioic acid
    2940
    2FU    		 3 C4 H4 O2 InChI=1S/C4H4O2/c5-3-1-2-
    4-6/h1-4H/b2-1+;
    JGEMYUOFGVHXKV-OWOJBTEDSA-N    		 O=CC=CC=O; C(=CC=O)C=O; O=C\C=C\C=O BUT-2-ENEDIAL
    2941
    2FX
    ZINC000039281982    		 2 C10 H8 O2 S InChI=1S/C10H8O2S/c11-10(
    12)6-8-5-7-3-1-2-4-9(7)13
    -8/h1-5H,6H2,(H,11,12);
    SAAWNQLNUJBOLW-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(s2)CC(=O)O; OC(=O)Cc1sc2cc
    ccc2c1; O=C(O)Cc2sc1ccccc1c2    		 1-benzothiophen-2-ylacetic acid
    2942
    2FY
    CHEMBL539379
    ZINC000000155598    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-2-8(1
    1)7-4-3-6(10)5-9(7)12/h3-
    5,10,12H,2H2,1H3;
    LLBBBYLDTDJMNU-UHFFFAOYSA-N    		 CCC(=O)c1ccc(O)cc1O; CCC(=O)c1ccc(cc1O)O
    ; O=C(c1ccc(O)cc1O)CC    		 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
    2943
    2FZ
    CHEMBL3342553
    ZINC000095641919    		 4 C25 H29 F N4 O5 InChI=1S/C25H29FN4O5/c1-2
    7-25(32)35-22-15-34-21-7-
    6-18(29-8-10-30(11-9-29)1
    9-13-33-14-19)12-20(21)23
    (22)28-24(31)16-2-4-17(26
    )5-3-16/h2-7,12,19,22-23H
    ,8-11,13-15H2,1H3,(H,27,3
    2)(H,28,31)/t22-,23-/m0/s
    1;
    NDEBZCZEAVMSQF-GOTSBHOMSA-N    		 Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3
    )ccc5OCC4OC(=O)NC; CNC(=O)O[C@H]1COc2ccc
    (cc2[C@@H]1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C
    5COC5; CNC(=O)OC1COc2ccc(cc2C1NC(=O)c3cc
    c(cc3)F)N4CCN(CC4)C5COC5; CNC(=O)O[CH]1C
    Oc2ccc(cc2[CH]1NC(=O)c3ccc(F)cc3)N4CCN(C
    C4)C5COC5; CNC(=O)O[C@H]1COc2ccc(cc2[C@@
    H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5    		 (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
    2944
    2G0
    ZINC000058632036    		 4 C25 H45 N5 O8 InChI=1S/C25H45N5O8/c1-13
    (2)11-16(23(27)35)29-24(3
    6)17-8-6-10-30(17)25(37)1
    5(7-4-5-9-26)28-19(31)12-
    18-21(33)22(34)20(32)14(3
    )38-18/h13-18,20-22,32-34
    H,4-12,26H2,1-3H3,(H2,27,
    35)(H,28,31)(H,29,36)/t14
    -,15-,16-,17-,18-,20+,21+
    ,22+/m0/s1;
    GOIFOXKHMWJIPQ-OXQNIBOTSA-N    		 O=C(NC(C(=O)N1C(C(=O)NC(C(=O)N)CC(C)C)CC
    C1)CCCCN)CC2OC(C(O)C(O)C2O)C; CC(C)C[C@H
    ](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(
    =O)C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[
    C@@H]2O)C(N)=O; CC1C(C(C(C(O1)CC(=O)NC(C
    CCCN)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N)O
    )O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O
    1)CC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(
    =O)N[C@@H](CC(C)C)C(=O)N)O)O)O; CC(C)C[C
    H](NC(=O)[CH]1CCCN1C(=O)[CH](CCCCN)NC(=O
    )C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)C(N)
    =O    		 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide
    2945
    2G1
    CHEMBL3286505
    ZINC000098208161    		 1 C13 H13 F3 N2 O2 S2 InChI=1S/C13H13F3N2O2S2/c
    1-9-18-12(8-21-9)10-2-4-1
    1(5-3-10)22(19,20)17-7-6-
    13(14,15)16/h2-5,8,17H,6-
    7H2,1H3;
    IQNRYHOPUGEBMI-UHFFFAOYSA-N    		 FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2
    ; Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F
    )F; Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(
    F)(F)F    		 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
    2946
    2G2
    CHEMBL1921897
    ZINC000073168864    		 1 C13 H22 N3 O12 P InChI=1S/C13H22N3O12P/c14
    -6(11(20)21)1-3-9(17)15-8
    (13(24)25)5-28-29(26,27)1
    6-7(12(22)23)2-4-10(18)19
    /h6-8H,1-5,14H2,(H,15,17)
    (H,18,19)(H,20,21)(H,22,2
    3)(H,24,25)(H2,16,26,27)/
    t6-,7-,8-/m0/s1;
    KSAFNYJPIDGLBS-FXQIFTODSA-N    		 C(CC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O
    )C(=O)O)O)C(=O)O)[C@@H](C(=O)O)N; C(CC(=
    O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O
    )C(C(=O)O)N; N[C@@H](CCC(=O)N[C@@H](CO[P
    ](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C
    (O)=O; N[CH](CCC(=O)N[CH](CO[P](O)(=O)N[
    CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O; O=P(O
    CC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)
    O)CCC(=O)O    		 L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
    2947
    2G3
    ZINC000006661317    		 0 C6 H15 N InChI=1S/C6H15N/c1-6(2,3)
    4-5-7/h4-5,7H2,1-3H3;
    GPWHFPWZAPOYNO-UHFFFAOYSA-N    		 NCCC(C)(C)C; CC(C)(C)CCN 3,3-dimethylbutan-1-amine
    2948
    2G4
    CHEMBL1207325
    ZINC000028876381    		 1 C15 H22 N O7 P InChI=1S/C15H22NO7P/c17-1
    4(18)10-9-13(15(19)20)16-
    24(21,22)23-11-5-4-8-12-6
    -2-1-3-7-12/h1-3,6-7,13H,
    4-5,8-11H2,(H,17,18)(H,19
    ,20)(H2,16,21,22)/t13-/m0
    /s1;
    QQDXXPMQJXSLMC-ZDUSSCGKSA-N    		 OC(=O)CC[CH](N[P](O)(=O)OCCCCc1ccccc1)C(
    O)=O; OC(=O)CC[C@H](N[P](O)(=O)OCCCCc1cc
    ccc1)C(O)=O; c1ccc(cc1)CCCCOP(=O)(NC(CCC
    (=O)O)C(=O)O)O; c1ccc(cc1)CCCCOP(=O)(N[C
    @@H](CCC(=O)O)C(=O)O)O; O=C(O)C(NP(=O)(O
    )OCCCCc1ccccc1)CCC(=O)O    		 N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
    2949
    2G5
    CHEMBL1206187
    ZINC000028876085    		 1 C15 H19 N2 O10 P InChI=1S/C15H19N2O10P/c18
    -12(19)7-6-10(14(21)22)17
    -28(25,26)27-8-11(15(23)2
    4)16-13(20)9-4-2-1-3-5-9/
    h1-5,10-11H,6-8H2,(H,16,2
    0)(H,18,19)(H,21,22)(H,23
    ,24)(H2,17,25,26)/t10-,11
    -/m0/s1;
    FMKMCQXFKJRGIQ-QWRGUYRKSA-N    		 OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC(=O)c
    1ccccc1)C(O)=O)C(O)=O; c1ccc(cc1)C(=O)N[
    C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)
    C(=O)O; O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)
    O)CCC(=O)O)c1ccccc1; OC(=O)CC[CH](N[P](O
    )(=O)OC[CH](NC(=O)c1ccccc1)C(O)=O)C(O)=O
    ; c1ccc(cc1)C(=O)NC(COP(=O)(NC(CCC(=O)O)
    C(=O)O)O)C(=O)O    		 N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
    2950
    2G6
    CHEMBL3558969
    ZINC000098208162    		 2 C21 H36 N3 O5 P InChI=1S/C21H36N3O5P/c1-1
    6(2)13-18(19(25)22-12-11-
    21(3,4)5)24-30(27,28)15-2
    3-20(26)29-14-17-9-7-6-8-
    10-17/h6-10,16,18H,11-15H
    2,1-5H3,(H,22,25)(H,23,26
    )(H2,24,27,28)/t18-/m0/s1;
    TXSGDQAWMSICEP-SFHVURJKSA-N    		 CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC
    (=O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C; CC(C
    )C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=
    O)NCCC(C)(C)C; CC(C)CC(C(=O)NCCC(C)(C)C)
    NP(=O)(CNC(=O)OCc1ccccc1)O; O=C(NCCC(C)(
    C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
    N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide
    2951
    2G7
    CHEMBL3559182
    ZINC000098208163    		 1 C19 H32 N3 O5 P InChI=1S/C19H32N3O5P/c1-1
    4(2)10-17(18(23)20-11-15(
    3)4)22-28(25,26)13-21-19(
    24)27-12-16-8-6-5-7-9-16/
    h5-9,14-15,17H,10-13H2,1-
    4H3,(H,20,23)(H,21,24)(H2
    ,22,25,26)/t17-/m0/s1;
    CPLUMPZGNQOEMH-KRWDZBQOSA-N    		 CC(C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=
    O)OCc1ccccc1; CC(C)CNC(=O)[C@H](CC(C)C)N
    [P](O)(=O)CNC(=O)OCc1ccccc1; CC(C)C[C@@H
    ](C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)
    O; O=C(NCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccc
    cc1)CC(C)C; CC(C)CC(C(=O)NCC(C)C)NP(=O)(
    CNC(=O)OCc1ccccc1)O    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
    N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide
    2952
    2G8
    CHEMBL3559023
    ZINC000098208164    		 1 C18 H30 N3 O5 P InChI=1S/C18H30N3O5P/c1-4
    -10-19-17(22)16(11-14(2)3
    )21-27(24,25)13-20-18(23)
    26-12-15-8-6-5-7-9-15/h5-
    9,14,16H,4,10-13H2,1-3H3,
    (H,19,22)(H,20,23)(H2,21,
    24,25)/t16-/m0/s1;
    GSTDCDKICCYPKA-INIZCTEOSA-N    		 CCCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)O
    Cc1ccccc1; O=C(NCCC)C(NP(=O)(O)CNC(=O)OC
    c1ccccc1)CC(C)C; CCCNC(=O)[C@H](CC(C)C)N
    P(=O)(CNC(=O)OCc1ccccc1)O; CCCNC(=O)[C@H
    ](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1; C
    CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc
    1)O    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid;
    N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide
    2953
    2G9
    ZINC000098208165    		 1 C20 H34 N3 O5 P InChI=1S/C20H34N3O5P/c1-5
    -16(4)12-21-19(24)18(11-1
    5(2)3)23-29(26,27)14-22-2
    0(25)28-13-17-9-7-6-8-10-
    17/h6-10,15-16,18H,5,11-1
    4H2,1-4H3,(H,21,24)(H,22,
    25)(H2,23,26,27)/t16-,18-
    /m0/s1;
    BHKZMZPMRWFXJX-WMZOPIPTSA-N    		 CC[C@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O
    )CNC(=O)OCc1ccccc1; CC[C@H](C)CNC(=O)[C@
    H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O; CC
    C(C)CNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1cc
    ccc1)O; O=C(NCC(C)CC)C(NP(=O)(O)CNC(=O)O
    Cc1ccccc1)CC(C)C; CC[CH](C)CNC(=O)[CH](C
    C(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid;
    N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide
    2954
    2GA    		 1 C8 H10 N4 S3 InChI=1S/C8H10N4S3/c1-4-6
    (5(2)10-9-4)14-8-12-11-7(
    13-3)15-8/h1-3H3,(H,9,10);
    PNARKDACJAPELK-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC; n2c(c(Sc1n
    nc(SC)s1)c(n2)C)C; CSc1sc(Sc2c(C)[nH]nc2
    C)nn1    		 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
    2955
    2GB
    ZINC000116773407    		 1 C18 H20 N O7 P InChI=1S/C18H20NO7P/c20-1
    7(21)11-10-16(18(22)23)19
    -27(24,25)26-12-13-6-8-15
    (9-7-13)14-4-2-1-3-5-14/h
    1-9,16H,10-12H2,(H,20,21)
    (H,22,23)(H2,19,24,25)/t1
    6-/m0/s1;
    DATQTWKKBHKLSV-INIZCTEOSA-N    		 c1ccc(cc1)c2ccc(cc2)COP(=O)(NC(CCC(=O)O)
    C(=O)O)O; OC(=O)CC[CH](N[P](O)(=O)OCc1cc
    c(cc1)c2ccccc2)C(O)=O; O=C(O)C(NP(=O)(OC
    c1ccc(cc1)c2ccccc2)O)CCC(=O)O; c1ccc(cc1
    )c2ccc(cc2)COP(=O)(N[C@@H](CCC(=O)O)C(=O
    )O)O; OC(=O)CC[C@H](N[P](O)(=O)OCc1ccc(c
    c1)c2ccccc2)C(O)=O    		 N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid
    2956
    2GC
    CHEMBL3558970
    ZINC000098208166    		 1 C23 H32 N3 O5 P InChI=1S/C23H32N3O5P/c1-1
    8(2)15-21(22(27)24-14-13-
    19-9-5-3-6-10-19)26-32(29
    ,30)17-25-23(28)31-16-20-
    11-7-4-8-12-20/h3-12,18,2
    1H,13-17H2,1-2H3,(H,24,27
    )(H,25,28)(H2,26,29,30)/t
    21-/m0/s1;
    YDQXQNYYSTUPNL-NRFANRHFSA-N    		 CC(C)CC(C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)O
    Cc2ccccc2)O; CC(C)C[C@@H](C(=O)NCCc1cccc
    c1)NP(=O)(CNC(=O)OCc2ccccc2)O; CC(C)C[CH
    ](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc
    2ccccc2; CC(C)C[C@H](N[P](O)(=O)CNC(=O)O
    Cc1ccccc1)C(=O)NCCc2ccccc2; C(OC(=O)NCP(
    NC(CC(C)C)C(=O)NCCc1ccccc1)(=O)O)c2ccccc
    2    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid;
    N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide
    2957
    2GD
    CHEMBL3781316
    ZINC000098208167    		 1 C11 H10 Cl2 N4 InChI=1S/C11H10Cl2N4/c1-1
    5-9-5-8(16-11(14)17-9)6-3
    -2-4-7(12)10(6)13/h2-5H,1
    H3,(H3,14,15,16,17);
    URWCXPXBBITYLR-UHFFFAOYSA-N    		 CNc1cc(nc(n1)N)c2cccc(c2Cl)Cl; Clc2c(Cl)
    c(c1nc(nc(c1)NC)N)ccc2; CNc1cc(nc(N)n1)c
    2cccc(Cl)c2Cl    		 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine
    2958
    2GE
    CHEMBL3782004
    ZINC000098208168    		 11 C13 H12 Cl2 N4 InChI=1S/C13H12Cl2N4/c14-
    9-3-1-2-8(12(9)15)10-6-11
    (17-7-4-5-7)19-13(16)18-1
    0/h1-3,6-7H,4-5H2,(H3,16,
    17,18,19);
    PNMYJIOQIAEYQL-UHFFFAOYSA-N    		 Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl; Clc3c
    (Cl)c(c1nc(nc(c1)NC2CC2)N)ccc3; c1cc(c(c
    (c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3    		 N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
    2959
    2GF
    ZINC000098208169    		 0 C9 H11 Cl N3 O7 P InChI=1S/C9H11ClN3O7P/c10
    -4-2-13(9(15)12-8(4)11)7-
    1-5(14)6(20-7)3-19-21(16,
    17)18/h2,6-7H,1,3H2,(H2,1
    1,12,15)(H2,16,17,18)/t6-
    ,7-/m1/s1;
    ALLUETJMPVZHQY-RNFRBKRXSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(Cl)=C1)CC
    2=O; C1C(OC(C1=O)COP(=O)(O)O)N2C=C(C(=NC
    2=O)N)Cl; C1[C@@H](O[C@@H](C1=O)COP(=O)(
    O)O)N2C=C(C(=NC2=O)N)Cl; NC1=NC(=O)N(C=C
    1Cl)[C@H]2CC(=O)[C@@H](CO[P](O)(O)=O)O2;
    NC1=NC(=O)N(C=C1Cl)[CH]2CC(=O)[CH](CO[P
    ](O)(O)=O)O2    		 [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate;
    5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE
    2960
    2GG
    CHEMBL252124
    DB06964
    ZINC000014974852    		 1 C19 H17 Cl N2 O5 InChI=1S/C19H17ClN2O5/c1-
    3-21-19(25)17-16(10-4-6-1
    1(26-2)7-5-10)18(27-22-17
    )12-8-13(20)15(24)9-14(12
    )23/h4-9,23-24H,3H2,1-2H3
    ,(H,21,25);
    JXPCDMPJCKNLBY-UHFFFAOYSA-N    		 CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc
    (cc3)OC; CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)
    c1c3ccc(OC)cc3; O=C(c2noc(c2c1ccc(OC)cc1
    )c3cc(Cl)c(O)cc3O)NCC    		 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE
    2961
    2GH
    ZINC000098208170    		 4 C14 H29 N2 O7 P InChI=1S/C14H29N2O7P/c1-4
    -5-6-8-15-11(17)7-9-16-13
    (19)12(18)14(2,3)10-23-24
    (20,21)22/h12,18H,4-10H2,
    1-3H3,(H,15,17)(H,16,19)(
    H2,20,21,22)/t12-/m0/s1;
    YNPRWOBMMGRKHD-LBPRGKRZSA-N    		 CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](
    O)(O)=O; O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC
    )(C)C)(O)O; CCCCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(O)=O; CCCCCNC(=O)CCNC(=O)[
    C@@H](C(C)(C)COP(=O)(O)O)O; CCCCCNC(=O)C
    CNC(=O)C(C(C)(C)COP(=O)(O)O)O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
    2962
    2GI    		 1 C23 H27 N9 O InChI=1S/C23H27N9O/c1-2-1
    9(33)30-11-6-9-17(13-30)3
    2-23-20(22(24)25-15-26-23
    )21(28-32)18-14-31(29-27-
    18)12-10-16-7-4-3-5-8-16/
    h3-5,7-8,14-15,17H,2,6,9-
    13H2,1H3,(H2,24,25,26)/t1
    7-/m1/s1;
    DQBPZDXMZGPVRU-QGZVFWFLSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CCc
    5ccccc5)c(ncn3)N; CCC(=O)N1CCC[C@H](C1)n
    2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25; CC
    C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)C
    Cc5ccccc5)c(ncn3)N; CCC(=O)N1CCC[CH](C1)
    n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25    		 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    2963
    2GJ
    CHEMBL252164
    ZINC000100015656    		 9 C26 H31 N3 O5 InChI=1S/C26H31N3O5/c1-4-
    27-26(32)24-23(18-7-5-17(
    6-8-18)15-29-9-11-33-12-1
    0-29)25(34-28-24)20-13-19
    (16(2)3)21(30)14-22(20)31
    /h5-8,13-14,16,30-31H,4,9
    -12,15H2,1-3H3,(H,27,32);
    NDAZATDQFDPQBD-UHFFFAOYSA-N    		 CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3
    ccc(cc3)CN4CCOCC4; CCNC(=O)c1noc(c2cc(C(
    C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3; O=C(
    NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc
    3)CN4CCOCC4    		 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
    2964
    2GK
    CHEMBL3286879
    ZINC000221721124    		 2 C11 H9 B O4 S InChI=1S/C11H9BO4S/c13-10
    (14)6-5-8-7-3-1-2-4-9(7)1
    7-11(8)12(15)16/h1-6,15-1
    6H,(H,13,14)/b6-5+;
    IYRVQPJBSDCZBO-AATRIKPKSA-N    		 OB(O)c1sc2ccccc2c1/C=C/C(O)=O; B(c1c(c2c
    cccc2s1)C=CC(=O)O)(O)O; O=C(O)\C=C\c1c2c
    cccc2sc1B(O)O; B(c1c(c2ccccc2s1)/C=C/C(=
    O)O)(O)O; OB(O)c1sc2ccccc2c1C=CC(O)=O    		 (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
    2965
    2GL    		 0 C8 H14 O5 InChI=1S/C8H14O5/c1-4-8(1
    3-5(2)9)6(10)3-7(11)12-4/
    h4,6-8,10-11H,3H2,1-2H3/t
    4-,6-,7-,8+/m1/s1;
    VJCDYXNEQSTOMG-JBBNEOJLSA-N    		 C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O; C[C@
    H]1O[C@@H](O)C[C@@H](O)[C@H]1OC(C)=O; C[
    C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)OC(=O
    )C; O=C(OC1C(OC(O)CC1O)C)C; CC1C(C(CC(O1
    )O)O)OC(=O)C    		 4-O-acetyl-2,6-dideoxy-beta-D-galactopyranose;
    4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE;
    4-O-acetyl-2,6-dideoxy-beta-D-galactose;
    4-O-acetyl-2,6-dideoxy-D-galactose;
    4-O-acetyl-2,6-dideoxy-galactose
    2966
    2GM
    CHEMBL1732
    DB00320
    ZINC000003978005    		 1 C33 H37 N5 O5 InChI=1S/C33H37N5O5/c1-32
    (35-29(39)21-15-23-22-10-
    6-11-24-28(22)20(17-34-24
    )16-25(23)36(2)18-21)31(4
    1)38-26(14-19-8-4-3-5-9-1
    9)30(40)37-13-7-12-27(37)
    33(38,42)43-32/h3-6,8-11,
    17,21,23,25-27,34,42H,7,1
    2-16,18H2,1-2H3,(H,35,39)
    /t21-,23-,25-,26+,27+,32-
    ,33+/m1/s1;
    LUZRJRNZXALNLM-JGRZULCMSA-N    		 CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4cccc
    c4)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6N(C5)
    C; O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C4
    CC5c2cccc3c2c(cn3)CC5N(C)C4)C)Cc8ccccc8;
    CN1C[CH](C[CH]2[CH]1Cc3c[nH]c4cccc2c34)
    C(=O)N[C]5(C)O[C]6(O)[CH]7CCCN7C(=O)[CH]
    (Cc8ccccc8)N6C5=O; C[C@@]1(C(=O)N2[C@H](
    C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC
    (=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C
    @H]6N(C5)C; CN1C[C@@H](C[C@H]2[C@H]1Cc3c
    [nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[
    C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O    		 Dihydroergotamine
    2967
    2GN
    CHEMBL2408267
    ZINC000096913647    		 1 C27 H24 Cl2 N8 O4 S2 InChI=1S/C27H24Cl2N8O4S2/
    c28-21-12-22(29)24(43(39,
    40)37-7-9-41-10-8-37)11-1
    9(21)26(38)31-27-20(13-30
    )18-5-6-36(15-23(18)42-27
    )14-16-1-3-17(4-2-16)25-3
    2-34-35-33-25/h1-4,11-12H
    ,5-10,14-15H2,(H,31,38)(H
    ,32,33,34,35);
    KXJHJZRFLLSTJD-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(
    cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6
    ; Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N
    )Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOC
    C6; O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=
    O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc
    6    		 N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
    2968
    2GO    		 24 C55 H70 N4 O6 Zn InChI=1S/C55H72N4O6.Zn/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h25,27-32H,13-24,26H2
    ,1-12H3,(H3,56,57,58,59,6
    0,62,63);/q;+2/p-2/b33-25
    +,41-29-,42-27-,43-27-,44
    -28-,45-28-,46-29-,52-50-
    ;/t31-,32-;/m1./s1;
    WIUVDOQKCIQUQM-HCIDKWDRSA-L    		 CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5
    C8=C(C(=C(C8=C7C)O)C(=O)OC)C9=[N]6C(=C4)
    C(=C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@
    H](C)CCCC(C)C)C)C)C(=O)C)C; CCC1=C(C2=Cc
    3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(=C(C8
    =C7C)O)C(=O)OC)C9=[N]6C(=C4)C(=C9CCC(=O)
    OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)
    C)C; O=C(OC)C=3C=2C=1C(=C(C=4N=1[Zn]86N9
    C=2C(C=3O)=C(C9=CC=7C(=C(C(=Cc5c(C(=O)C)
    c(c(C=4)n56)C)N=78)C)CC)C)C)CCC(=O)OC\C=
    C(/C)CCCC(C)CCCC(C)CCCC(C)C; CCC1=C(C)C2
    =Cc3n4[Zn]5|6|N2=C1C=c7n5c8=C(C9=N|6C(=C
    c4c(C)c3C(C)=O)C(=C9CCC(=O)OC\C=C(/C)CCC
    [C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=C(O)c8c
    7C)C(=O)OC; CCC1=C(C)C2=Cc3n4[Zn]5|6|N2=
    C1C=c7n5c8=C(C9=N|6C(=Cc4c(C)c3C(C)=O)C(
    =C9CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CC
    CC(C)C)C)C(=C(O)c8c7C)C(=O)OC    		 [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
    2969
    2GP
    DB01937
    ZINC000005224737    		 73 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(23-24(19,20)21)
    5(17)3(1-16)22-9/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    WTIFIAZWCCBCGE-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](
    O)[CH]3O[P](O)(O)=O; NC1=Nc2n(cnc2C(=O)N
    1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O
    )(O)=O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@
    H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N; c1nc2
    c(n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N=C(NC2=O
    )N; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OP(=
    O)(O)O)CO    		 GUANOSINE-2'-MONOPHOSPHATE
    2970
    2GQ
    ZINC000012983553    		 6 C13 H14 N2 O InChI=1S/C13H14N2O/c16-13
    -11-6-2-1-5-10(11)9-12(14
    -13)15-7-3-4-8-15/h1-2,5-
    6,9H,3-4,7-8H2,(H,14,16);
    YGHVWKFNYLLGEJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C=C(NC2=O)N3CCCC3; O=C1NC(=Cc
    2ccccc12)N3CCCC3; O=C2c1ccccc1C=C(N2)N3C
    CCC3    		 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
    2971
    2GR
    CHEMBL1207371
    ZINC000028876147    		 1 C14 H19 N2 O8 P InChI=1S/C14H19N2O8P/c17-
    12(18)7-6-11(14(20)21)16-
    25(22,23)24-9-8-15-13(19)
    10-4-2-1-3-5-10/h1-5,11H,
    6-9H2,(H,15,19)(H,17,18)(
    H,20,21)(H2,16,22,23)/t11
    -/m0/s1;
    BBHOFRAKRKNSKD-NSHDSACASA-N    		 OC(=O)CC[CH](N[P](O)(=O)OCCNC(=O)c1ccccc
    1)C(O)=O; c1ccc(cc1)C(=O)NCCOP(=O)(NC(CC
    C(=O)O)C(=O)O)O; c1ccc(cc1)C(=O)NCCOP(=O
    )(N[C@@H](CCC(=O)O)C(=O)O)O; OC(=O)CC[C@
    H](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O;
    O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccc
    cc1    		 N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid
    2972
    2GS    		 4 C7 H14 O6 InChI=1S/C7H14O6/c1-12-6-
    5(10)4(9)3(2-8)13-7(6)11/
    h3-11H,2H2,1H3/t3-,4+,5+,
    6-,7+/m1/s1;
    UMPNFVHHMOSNAC-PZRMXXKTSA-N    		 CO[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; O(
    C)C1C(O)C(O)C(OC1O)CO; COC1C(C(C(OC1O)CO
    )O)O; CO[C@@H]1[C@H]([C@H]([C@H](O[C@@H]
    1O)CO)O)O; CO[C@H]1[C@@H](O)O[C@H](CO)[C
    @H](O)[C@@H]1O    		 2-O-methyl-alpha-D-galactopyranose;
    2-O-methyl-alpha-D-galactose;
    2-O-methyl-D-galactose;
    2-O-methyl-galactose
    2973
    2GT
    ZINC000058632284    		 0 C13 H17 N2 O9 P InChI=1S/C13H17N2O9P/c1-3
    -4-22-10-9(16)8(6-23-25(1
    9,20)21)24-12(10)15-5-7(2
    )11(17)14-13(15)18/h1,5,8
    -10,12,16H,4,6H2,2H3,(H,1
    4,17,18)(H2,19,20,21)/t8-
    ,9-,10-,12-/m1/s1;
    HARKMJGNXJUASR-DNRKLUKYSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2OCC#C)C(=O)NC1=O; CC1=CN([C@@H]2O[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC#C)C(
    =O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]
    ([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC#C; O=
    C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC#C)COP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
    O)(O)O)O)OCC#C    		 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE
    2974
    2GU
    CHEMBL3099719
    ZINC000095921045    		 2 C26 H22 F N5 O2 InChI=1S/C26H22FN5O2/c1-2
    6(2)12-23(33)31-22-11-17(
    5-6-19(22)26)30-24(34)18-
    10-15(3-7-20(18)27)14-4-8
    -21-16(9-14)13-29-25(28)3
    2-21/h3-11,13H,12H2,1-2H3
    ,(H,30,34)(H,31,33)(H2,28
    ,29,32);
    CPSBEKUNRLHZKJ-UHFFFAOYSA-N    		 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc
    5nc(N)ncc5c4)ccc12; CC1(CC(=O)Nc2c1ccc(c
    2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
    ; Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4cc
    c5c(c4)NC(=O)CC5(C)C    		 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
    2975
    2GV
    CHEMBL3099720
    ZINC000095921039    		 2 C26 H23 N5 O2 InChI=1S/C26H23N5O2/c1-26
    (2)22(18-7-4-3-5-8-18)31(
    25(32)33-26)20-11-9-17(10
    -12-20)19-15-21(23(27)30-
    16-19)24-28-13-6-14-29-24
    /h3-16,22H,1-2H3,(H2,27,3
    0)/t22-/m0/s1;
    BGDLETKJFQIBLX-QFIPXVFZSA-N    		 CC1([C@@H](N(C(=O)O1)c2ccc(cc2)c3cc(c(nc
    3)N)c4ncccn4)c5ccccc5)C; CC1(C)OC(=O)N([
    C@H]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5n
    cccn5; O=C2OC(C)(C)C(c1ccccc1)N2c5ccc(c4
    cc(c3ncccn3)c(nc4)N)cc5; CC1(C(N(C(=O)O1
    )c2ccc(cc2)c3cc(c(nc3)N)c4ncccn4)c5ccccc
    5)C; CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(c
    c3)c4cnc(N)c(c4)c5ncccn5    		 (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
    2976
    2GW
    CHEMBL2070375
    ZINC000084710395    		 1 C21 H28 N2 O17 P2 InChI=1S/C21H28N2O17P2/c2
    4-7-11-13(25)15(27)17(29)
    20(38-11)39-42(34,35)40-4
    1(32,33)36-8-12-14(26)16(
    28)19(37-12)23-6-10(18(30
    )22-21(23)31)9-4-2-1-3-5-
    9/h1-6,11-17,19-20,24-29H
    ,7-8H2,(H,32,33)(H,34,35)
    (H,22,30,31)/t11-,12-,13+
    ,14-,15+,16-,17-,19-,20-/
    m1/s1;
    MBQWFWCBPKCMTC-ATMROTIPSA-N    		 c1ccc(cc1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)
    O)O; c1ccc(cc1)C2=CN(C(=O)NC2=O)[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)
    O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O
    )O)O)O)O; OC[CH]1O[CH](O[P](O)(=O)O[P](O
    )(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(
    =O)NC3=O)c4ccccc4)[CH](O)[CH](O)[CH]1O;
    O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)
    COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O;
    OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC
    [C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O
    )NC3=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O    		 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
    2977
    2GX
    ZINC000016081610    		 0 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    (15(17)18)13(11-7-3-1-4-8
    -11)12-9-5-2-6-10-12/h1-1
    0,13-14H,16H2,(H,17,18)/t
    14-/m0/s1;
    PECGVEGMRUZOML-AWEZNQCLSA-N    		 N[C@@H](C(c1ccccc1)c2ccccc2)C(O)=O; c1cc
    c(cc1)C(c2ccccc2)C(C(=O)O)N; c1ccc(cc1)C
    (c2ccccc2)[C@@H](C(=O)O)N; N[CH](C(c1ccc
    cc1)c2ccccc2)C(O)=O; O=C(O)C(N)C(c1ccccc
    1)c2ccccc2    		 beta-phenyl-L-phenylalanine
    2978
    2GY
    CHEMBL3099716
    ZINC000103231388    		 2 C26 H29 N5 O2 InChI=1S/C26H29N5O2/c1-26
    (2)22(18-7-4-3-5-8-18)31(
    25(32)33-26)20-11-9-17(10
    -12-20)19-15-21(23(27)30-
    16-19)24-28-13-6-14-29-24
    /h3-8,13-17,20,22H,9-12H2
    ,1-2H3,(H2,27,30)/t17-,20
    -,22-/m0/s1;
    QTAONPFQLNZKSD-XJABCFGWSA-N    		 O=C2OC(C)(C)C(c1ccccc1)N2C5CCC(c4cc(c3nc
    ccn3)c(nc4)N)CC5; CC1(C)OC(=O)N([CH]2CC[
    CH](CC2)c3cnc(N)c(c3)c4ncccn4)[CH]1c5ccc
    cc5; CC1(C(N(C(=O)O1)C2CCC(CC2)c3cc(c(nc
    3)N)c4ncccn4)c5ccccc5)C; CC1(C)OC(=O)N([
    C@H]2CC[C@@H](CC2)c3cnc(N)c(c3)c4ncccn4)
    [C@H]1c5ccccc5; CC1([C@@H](N(C(=O)O1)C2C
    CC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C    		 (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
    2979
    2GZ
    CHEMBL3559030
    ZINC000098208171    		 1 C20 H34 N3 O5 P InChI=1S/C20H34N3O5P/c1-1
    5(2)11-17(18(24)21-13-20(
    3,4)5)23-29(26,27)14-22-1
    9(25)28-12-16-9-7-6-8-10-
    16/h6-10,15,17H,11-14H2,1
    -5H3,(H,21,24)(H,22,25)(H
    2,23,26,27)/t17-/m0/s1;
    GRURGYQNFDMDDQ-KRWDZBQOSA-N    		 CC(C)CC(C(=O)NCC(C)(C)C)NP(=O)(CNC(=O)OC
    c1ccccc1)O; CC(C)C[C@H](N[P](O)(=O)CNC(=
    O)OCc1ccccc1)C(=O)NCC(C)(C)C; O=C(NCC(C)
    (C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
    ; CC(C)C[C@@H](C(=O)NCC(C)(C)C)NP(=O)(CN
    C(=O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O
    )CNC(=O)OCc1ccccc1)C(=O)NCC(C)(C)C    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid;
    N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide
    2980
    2H0
    CHEMBL3559181
    ZINC000098208172    		 1 C20 H34 N3 O5 P InChI=1S/C20H34N3O5P/c1-1
    5(2)10-11-21-19(24)18(12-
    16(3)4)23-29(26,27)14-22-
    20(25)28-13-17-8-6-5-7-9-
    17/h5-9,15-16,18H,10-14H2
    ,1-4H3,(H,21,24)(H,22,25)
    (H2,23,26,27)/t18-/m0/s1;
    HVPXEVZYFZOOTH-SFHVURJKSA-N    		 CC(C)CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(
    =O)OCc1ccccc1; CC(C)CCNC(=O)[C@H](CC(C)C
    )NP(=O)(CNC(=O)OCc1ccccc1)O; CC(C)CCNC(=
    O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccc
    cc1; CC(C)CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O
    )OCc1ccccc1)O; O=C(NCCC(C)C)C(NP(=O)(O)C
    NC(=O)OCc1ccccc1)CC(C)C    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
    N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3-methylbutyl)-L-leucinamide
    2981
    2H1
    ZINC000098208173    		 2 C25 H24 N6 O InChI=1S/C25H24N6O/c1-15(
    2)31-25-21(24(26)27-14-28
    -25)23(30-31)19-11-16(3)2
    2-18(12-19)9-10-20(29-22)
    32-13-17-7-5-4-6-8-17/h4-
    12,14-15H,13H2,1-3H3,(H2,
    26,27,28);
    QJSJMPRJBAGLJO-UHFFFAOYSA-N    		 Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5
    n(n4)C(C)C)N; CC(C)n1nc(c2cc(C)c3nc(OCc4
    ccccc4)ccc3c2)c5c(N)ncnc15; n1c(c2c(nc1)
    n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C
    )N    		 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    2982
    2H2
    CHEMBL3286509
    ZINC000098208174    		 1 C19 H17 F3 N2 O3 S InChI=1S/C19H17F3N2O3S/c2
    0-19(21,22)12-14-23-18(25
    )16-10-8-15(9-11-16)5-4-1
    3-24-28(26,27)17-6-2-1-3-
    7-17/h1-3,6-11,24H,12-14H
    2,(H,23,25);
    DQYDOIDOCLZFRS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)N
    CCC(F)(F)F; FC(F)(F)CCNC(=O)c1ccc(cc1)C#
    CCN[S](=O)(=O)c2ccccc2; O=S(=O)(NCC#Cc1c
    cc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2    		 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
    2983
    2H3
    CHEMBL468154
    DB03106
    ZINC000100055570    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    12H/t1-,2-,3+,4+,5-,6-;
    CDAISMWEOUEBRE-CDRYSYESSA-N    		 C1(C(C(C(C(C1O)O)O)O)O)O; OC1C(O)C(O)C(O
    )C(O)C1O; O[CH]1[CH](O)[CH](O)[CH](O)[CH
    ](O)[CH]1O; O[C@H]1[C@H](O)[C@@H](O)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol;
    scyllo-inositol
    2984
    2H4
    CHEMBL348881
    ZINC000000056583    		 1 C16 H17 N O4 InChI=1S/C16H17NO4/c18-13
    -2-1-9(6-14(13)19)5-12-11
    -8-16(21)15(20)7-10(11)3-
    4-17-12/h1-2,6-8,12,17-21
    H,3-5H2/t12-/m0/s1;
    ABXZOXDTHTTZJW-LBPRGKRZSA-N    		 c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O; Oc1
    ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O; Oc1cc
    c(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O; Oc1cc
    c(cc1O)CC3c2c(cc(O)c(O)c2)CCN3; c1cc(c(c
    c1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O    		 (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
    2985
    2H5
    ZINC000004329331    		 12 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1H2/t2-,3+,4+,5-
    ,6-/m1/s1;
    BUMRBAMACDBPKO-FPRJBGLDSA-N    		 FC1C(O)C(OC(O)C1O)CO; C([C@@H]1[C@@H]([C
    @@H]([C@H]([C@@H](O1)O)O)F)O)O; OC[CH]1O
    [CH](O)[CH](O)[CH](F)[CH]1O; OC[C@H]1O[C
    @@H](O)[C@H](O)[C@@H](F)[C@H]1O; C(C1C(C
    (C(C(O1)O)O)F)O)O    		 3-deoxy-3-fluoro-beta-D-galactopyranose;
    3-deoxy-3-fluoro-beta-D-galactose;
    3-deoxy-3-fluoro-D-galactose;
    3-deoxy-3-fluoro-galactose
    2986
    2H7
    CHEMBL4241044
    ZINC000220841073    		 2 C24 H22 F N5 O3 InChI=1S/C24H22FN5O3/c25-
    20-9-7-18(8-10-20)24(32)2
    6-14-21-15-30(29-27-21)22
    (13-23(31)28-33)12-16-5-6
    -17-3-1-2-4-19(17)11-16/h
    1-11,15,22,33H,12-14H2,(H
    ,26,32)(H,28,31)/t22-/m1/
    s1;
    RASCFMYPAZDCKQ-JOCHJYFZSA-N    		 ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(CNC(=O
    )c4ccc(F)cc4)nn3; c1ccc2cc(ccc2c1)C[C@H]
    (CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(cc4)F; O
    =C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(F)cc2)Cc4
    cc3ccccc3cc4; c1ccc2cc(ccc2c1)CC(CC(=O)N
    O)n3cc(nn3)CNC(=O)c4ccc(cc4)F; ONC(=O)C[
    C@@H](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(
    F)cc4)nn3    		 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
    2987
    2H8
    CHEMBL1269145
    ZINC000016052136    		 1 C14 H24 N2 O4 InChI=1S/C14H24N2O4/c1-4-
    10(5-2)20-12-7-9(14(18)19
    )6-11(15)13(12)16-8(3)17/
    h6,10-13H,4-5,7,15H2,1-3H
    3,(H,16,17)(H,18,19)/t11-
    ,12+,13+/m0/s1;
    OTOZLTSLQBBOIB-YNEHKIRRSA-N    		 CCC(CC)O[CH]1CC(=C[CH](N)[CH]1NC(C)=O)C(
    O)=O; O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC
    )C1; CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC
    (=O)C)N)C(=O)O; CCC(CC)OC1CC(=CC(C1NC(=O
    )C)N)C(=O)O; CCC(CC)O[C@@H]1CC(=C[C@H](N
    )[C@H]1NC(C)=O)C(O)=O    		 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
    2988
    2H9
    CHEMBL1206178
    ZINC000028876209    		 1 C15 H19 N2 O10 P InChI=1S/C15H19N2O10P/c18
    -12(19)7-6-10(14(21)22)17
    -28(25,26)27-8-11(15(23)2
    4)16-13(20)9-4-2-1-3-5-9/
    h1-5,10-11H,6-8H2,(H,16,2
    0)(H,18,19)(H,21,22)(H,23
    ,24)(H2,17,25,26)/t10-,11
    +/m0/s1;
    FMKMCQXFKJRGIQ-WDEREUQCSA-N    		 OC(=O)CC[C@H](N[P](O)(=O)OC[C@@H](NC(=O)
    c1ccccc1)C(O)=O)C(O)=O; O=C(NC(C(=O)O)CO
    P(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1; OC(
    =O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)c1cccc
    c1)C(O)=O)C(O)=O; c1ccc(cc1)C(=O)NC(COP(
    =O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O; c1ccc(c
    c1)C(=O)N[C@H](COP(=O)(N[C@@H](CCC(=O)O)
    C(=O)O)O)C(=O)O    		 N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
    2989
    2HA
    CHEMBL1229937
    DB01775
    ZINC000084397769    		 9 C3 H6 O3 InChI=1S/C3H6O3/c4-1-3(6)
    2-5/h4-5H,1-2H2;
    RXKJFZQQPQGTFL-UHFFFAOYSA-N    		 C(C(=O)CO)O; O=C(CO)CO; OCC(=O)CO Dihydroxyacetone
    2990
    2HB
    CHEMBL3301607
    DB14845
    ZINC000096174616    		 3 C21 H23 N5 O3 S InChI=1S/C21H23N5O3S/c27-
    20(17-8-9-17)23-21-22-19-
    3-1-2-18(26(19)24-21)16-6
    -4-15(5-7-16)14-25-10-12-
    30(28,29)13-11-25/h1-7,17
    H,8-14H2,(H,23,24,27);
    RIJLVEAXPNLDTC-UHFFFAOYSA-N    		 c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)
    CN5CCS(=O)(=O)CC5; O=S5(=O)CCN(Cc4ccc(c2
    cccc1nc(nn12)NC(=O)C3CC3)cc4)CC5; O=C(Nc
    1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3
    )n1)C5CC5    		 N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;
    G146034
    2991
    2HC
    CHEMBL52564
    DB01650
    ZINC000000895911    		 5 C9 H8 O3 InChI=1S/C9H8O3/c10-8-4-2
    -1-3-7(8)5-6-9(11)12/h1-6
    ,10H,(H,11,12)/b6-5+;
    PMOWTIHVNWZYFI-AATRIKPKSA-N    		 OC(=O)C=Cc1ccccc1O; OC(=O)\C=C\c1ccccc1O
    ; O=C(O)/C=C/c1ccccc1O; c1ccc(c(c1)C=CC(
    =O)O)O; c1ccc(c(c1)\C=C\C(=O)O)O    		 (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID;
    TRANS-2-HYDROXYCINNAMIC ACID;
    O-COUMARIC ACID
    2992
    2HD
    ZINC000098208175    		 1 C19 H41 O4 P InChI=1S/C19H41O4P/c1-4-7
    -10-11-12-13-16-24(20)23-
    18-19(22-15-9-6-3)17-21-1
    4-8-5-2/h19,24H,4-18H2,1-
    3H3/t19-/m1/s1;
    NQMHEQXQHWVUHF-LJQANCHMSA-N    		 CCCCCCCCP(=O)OCC(COCCCC)OCCCC; CCCCCCCC[
    P@H](=O)OC[C@@H](COCCCC)OCCCC; CCCCCCCC[
    PH](=O)OC[CH](COCCCC)OCCCC; O=P(OCC(OCCC
    C)COCCCC)CCCCCCCC; CCCCCCCC[P@@H](=O)OC[
    C@@H](COCCCC)OCCCC    		 (2R)-2,3-dibutoxypropyl (R)-octylphosphinate
    2993
    2HE
    CHEMBL1229938
    ZINC000004097146    		 24 C2 H7 O4 P InChI=1S/C2H7O4P/c3-1-2-7
    (4,5)6/h3H,1-2H2,(H2,4,5,
    6);
    SEHJHHHUIGULEI-UHFFFAOYSA-N    		 OCC[P](O)(O)=O; C(CP(=O)(O)O)O; O=P(O)(O
    )CCO    		 (2-hydroxyethyl)phosphonic acid
    2994
    2HF    		 0 C6 H9 F N3 O2 InChI=1S/C6H8FN3O2/c7-6-9
    -2-3(10-6)1-4(8)5(11)12/h
    2,4H,1,8H2,(H,9,10)(H,11,
    12)/p+1/t4-/m0/s1;
    OYHWICVZBUWSBK-BYPYZUCNSA-O    		 N[CH](Cc1c[nH]c(F)[nH+]1)C(O)=O; N[C@@H]
    (Cc1c[nH]c(F)[nH+]1)C(O)=O; c1c([nH+]c([
    nH]1)F)CC(C(=O)O)N; Fc1[nH+]c(cn1)CC(N)C
    (=O)O; c1c([nH+]c([nH]1)F)C[C@@H](C(=O)O
    )N    		 2-fluoro-L-histidine
    2995
    2HG
    CHEMBL1614745
    ZINC000000402968    		 14 C5 H8 O5 InChI=1S/C5H8O5/c6-3(5(9)
    10)1-2-4(7)8/h3,6H,1-2H2,
    (H,7,8)(H,9,10)/t3-/m1/s1;
    HWXBTNAVRSUOJR-GSVOUGTGSA-N    		 O[CH](CCC(O)=O)C(O)=O; O=C(O)CCC(O)C(=O)
    O; C(CC(=O)O)C(C(=O)O)O; C(CC(=O)O)[C@H]
    (C(=O)O)O; O[C@H](CCC(O)=O)C(O)=O    		 (2R)-2-hydroxypentanedioic acid
    2996
    2HH
    CHEMBL1494030
    ZINC000000138552    		 2 C10 H10 N4 O InChI=1S/C10H10N4O/c1-14-
    9(4-6-12-14)10(15)13-8-3-
    2-5-11-7-8/h2-7H,1H3,(H,1
    3,15);
    LSEUGEFZKAZGSI-UHFFFAOYSA-N    		 Cn1c(ccn1)C(=O)Nc2cccnc2; O=C(Nc1cccnc1)
    c2ccnn2C; Cn1nccc1C(=O)Nc2cccnc2    		 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
    2997
    2HI
    ZINC000013509958    		 1 C15 H12 O5 InChI=1S/C15H12O5/c16-9-3
    -1-8(2-4-9)13-14(18)11-6-
    5-10(17)7-12(11)20-15(13)
    19/h1-7,13,15-17,19H/t13-
    ,15-/m0/s1;
    YACUBWOKTPOMNW-ZFWWWQNUSA-N    		 O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)c
    c3; O[CH]1Oc2cc(O)ccc2C(=O)[CH]1c3ccc(O)
    cc3; c1cc(ccc1C2C(Oc3cc(ccc3C2=O)O)O)O;
    c1cc(ccc1[C@@H]2[C@H](Oc3cc(ccc3C2=O)O)O
    )O; O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3    		 (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
    2,7,4'-TRIHYDROXYISOFLAVANONE
    2998
    2HJ
    CHEMBL3105156
    DB16761
    ZINC000000630739    		 4 C23 H25 N3 O3 S InChI=1S/C23H25N3O3S/c1-2
    3(2,3)19-10-12-21(13-11-1
    9)30(28,29)25-15-17-6-8-1
    8(9-7-17)22(27)26-20-5-4-
    14-24-16-20/h4-14,16,25H,
    15H2,1-3H3,(H,26,27);
    NGQPRVWTFNBUHA-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc
    (cc3)C(C)(C)C; CC(C)(C)c1ccc(cc1)S(=O)(=
    O)NCc2ccc(cc2)C(=O)Nc3cccnc3; CC(C)(C)c1
    ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3c
    ccnc3    		 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
    2999
    2HK
    ZINC000095921316    		 1 C30 H31 N3 O3 InChI=1S/C30H31N3O3/c1-35
    -27-18-23-17-26-29(22-7-5
    -20(6-8-22)21-9-11-24(34)
    12-10-21)31-32-30(26)25(2
    3)19-28(27)36-16-15-33-13
    -3-2-4-14-33/h5-12,17-19,
    31-32,34H,2-4,13-16H2,1H3;
    DLRNUSDYANLOLU-UHFFFAOYSA-N    		 Oc1ccc(cc1)c6ccc(C5=C4C(=C3C(C=C(OC)C(OC
    CN2CCCCC2)=C3)=C4)NN5)cc6; COc1cc2cc3c([
    nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6cc
    c(O)cc6; COc1cc2cc-3c([nH][nH]c3c2cc1OCC
    N4CCCCC4)c5ccc(cc5)c6ccc(cc6)O    		 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
    3000
    2HL
    CHEMBL3116399
    ZINC000098208176    		 4 C26 H25 N5 O2 InChI=1S/C26H25N5O2/c32-2
    5(29-22-7-4-12-27-16-22)2
    1-8-9-24-23(15-21)28-18-3
    1(24)17-19-10-13-30(14-11
    -19)26(33)20-5-2-1-3-6-20
    /h1-9,12,15-16,18-19H,10-
    11,13-14,17H2,(H,29,32);
    UROBXDPDOFZURE-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)c2ccc3n(CC4CCN(CC4)C(=O)c5
    ccccc5)cnc3c2; c1ccc(cc1)C(=O)N2CCC(CC2)
    Cn3cnc4c3ccc(c4)C(=O)Nc5cccnc5; O=C(c1cc
    ccc1)N5CCC(Cn3c4ccc(C(=O)Nc2cccnc2)cc4nc
    3)CC5    		 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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